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PUBCHEM-ZINC04666781

 MMsINC code: MMs03150291
Type: Neutral
Formula: C23H34O3
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(C=C3)C(C)(C)C(=O)CC1)C
InChI:   InChI=1/C23H34O3/c1-14(24)26-20-9-7-16-15-6-8-18-21(2,3)19(25)11-13-22(18,4)17(15)10-12-23(16,20)5/h6,8,15-18,20H,7,9-13H2,1-5H3/t15-,16+,17-,18+,20+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -4.4039  SlogP: 4.942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101491  Sterimol/B1: 3.34475  Sterimol/B2: 3.47992  Sterimol/B3: 4.06609
  Sterimol/B4: 5.49585  Sterimol/L: 16.8536 
 
 Surface and Volume Properties
  Accessible surface: 580.166  Positive charged surface: 393.384  Negative charged surface: 186.782  Volume: 366
  Hydrophobic surface: 442.299  Hydrophilic surface: 137.867
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.