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PUBCHEM-ZINC05359129

 MMsINC code: MMs03247989
Type: Neutral
Formula: C23H34O3
SMILES:   O(C(=O)C(C)C)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C23H34O3/c1-14(2)21(25)26-20-8-7-18-17-6-5-15-13-16(24)9-11-22(15,3)19(17)10-12-23(18,20)4/h13-14,17-20H,5-12H2,1-4H3/t17-,18-,19-,20-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -5.48568  SlogP: 5.0861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0758938  Sterimol/B1: 3.19125  Sterimol/B2: 3.90664  Sterimol/B3: 4.01439
  Sterimol/B4: 5.45533  Sterimol/L: 18.0509 
 
 Surface and Volume Properties
  Accessible surface: 595.13  Positive charged surface: 411.388  Negative charged surface: 183.742  Volume: 370.625
  Hydrophobic surface: 460.34  Hydrophilic surface: 134.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.