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NCID-ZINC04215499

 MMsINC code: MMs02383204
Type: Neutral
Formula: C23H34O3
SMILES:   O(C(=O)CC)C1CCCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C23H34O3/c1-4-21(25)26-20-7-5-6-18-17-9-8-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h14,17-20H,4-13H2,1-3H3/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)=113.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -5.79913  SlogP: 5.2302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101275  Sterimol/B1: 2.78378  Sterimol/B2: 2.97875  Sterimol/B3: 4.48371
  Sterimol/B4: 7.37646  Sterimol/L: 17.2938 
 
 Surface and Volume Properties
  Accessible surface: 590.669  Positive charged surface: 411.459  Negative charged surface: 179.21  Volume: 367.625
  Hydrophobic surface: 472.599  Hydrophilic surface: 118.07
 
 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.