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PUBCHEM-ZINC03872840

 MMsINC code: MMs03081519
Type: Neutral
Formula: C25H36O6
SMILES:   O(C(=O)CCC)C1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)C
O
InChI:   InChI=1/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18+,19+,22+,23-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.557 g/mol  logS: -4.26983  SlogP: 3.1326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163697  Sterimol/B1: 2.42001  Sterimol/B2: 2.93482  Sterimol/B3: 6.30881
  Sterimol/B4: 7.34483  Sterimol/L: 18.6037 
 
 Surface and Volume Properties
  Accessible surface: 657.07  Positive charged surface: 450.688  Negative charged surface: 206.382  Volume: 416.625
  Hydrophobic surface: 444.639  Hydrophilic surface: 212.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.