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PUBCHEM-ZINC04576696

 MMsINC code: MMs03136939
Type: Neutral
Formula: C25H38O4
SMILES:   O(C(=O)C)C1CCC2(C(=CCC3C4CCC(OC(=O)C)C4(CCC23)C)C1(C)C)C
InChI:   InChI=1/C25H38O4/c1-15(26)28-21-12-14-24(5)19-11-13-25(6)18(8-10-22(25)29-16(2)27)17(19)7-9-20(24)23(21,3)4/h9,17-19,21-22H,7-8,10-14H2,1-6H3/t17-,18+,19-,21+,22-,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.575 g/mol  logS: -5.25641  SlogP: 5.4487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117533  Sterimol/B1: 2.49131  Sterimol/B2: 2.89182  Sterimol/B3: 5.88527
  Sterimol/B4: 7.0256  Sterimol/L: 17.6663 
 
 Surface and Volume Properties
  Accessible surface: 642.272  Positive charged surface: 439.893  Negative charged surface: 202.38  Volume: 412.125
  Hydrophobic surface: 513.706  Hydrophilic surface: 128.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.