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PUBCHEM-ZINC05840744

 MMsINC code: MMs03410633
Type: Neutral
Formula: C27H46O4
SMILES:   OC1(C2C3CCC(C(CCC(O)=O)C)C3(CCC2C2(C(C1)CC(O)CC2)C)C)CCC
InChI:   InChI=1/C27H46O4/c1-5-12-27(31)16-18-15-19(28)10-13-25(18,3)22-11-14-26(4)20(7-8-21(26)24(22)27)17(2)6-9-23(29)30/h17-22,24,28,31H,5-16H2,1-4H3,(H,29,30)/t17-,18+,19-,20+,21+,22+,24+,25+,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.661 g/mol  logS: -7.30805  SlogP: 5.6482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252727  Sterimol/B1: 2.42459  Sterimol/B2: 4.88495  Sterimol/B3: 5.51404
  Sterimol/B4: 9.24768  Sterimol/L: 16.5584 
 
 Surface and Volume Properties
  Accessible surface: 658.036  Positive charged surface: 471.866  Negative charged surface: 186.169  Volume: 446.125
  Hydrophobic surface: 420.082  Hydrophilic surface: 237.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03410634
PUBCHEM-ZINC05840744