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PUBCHEM-ZINC06186505

 MMsINC code: MMs03587607
Type: Neutral
Formula: C22H34O4
SMILES:   OC1(CCC2C3C(CCC12C)C1(CCC(=O)CC1(C)C(O)C3)C)C(=O)C
InChI:   InChI=1/C22H34O4/c1-13(23)22(26)10-7-17-15-11-18(25)21(4)12-14(24)5-8-19(21,2)16(15)6-9-20(17,22)3/h15-18,25-26H,5-12H2,1-4H3/t15-,16+,17-,18-,19+,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.51 g/mol  logS: -3.42898  SlogP: 3.2792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157501  Sterimol/B1: 2.55756  Sterimol/B2: 3.24155  Sterimol/B3: 5.25505
  Sterimol/B4: 6.20955  Sterimol/L: 15.1992 
 
 Surface and Volume Properties
  Accessible surface: 542.024  Positive charged surface: 368.358  Negative charged surface: 173.666  Volume: 357.25
  Hydrophobic surface: 377.662  Hydrophilic surface: 164.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.