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NCID-ZINC04896550

 MMsINC code: MMs02413625
Type: Neutral
Formula: C23H34O2
SMILES:   O=C1CCC2(C(=C1)C(CC1C3CC(C)C(C(=O)C)C3(CCC12)C)C)C
InChI:   InChI=1/C23H34O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h12-14,17-18,20-21H,6-11H2,1-5H3/t13-,14+,17+,18-,20-,21+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.523 g/mol  logS: -7.04604  SlogP: 5.2155  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141717  Sterimol/B1: 2.32574  Sterimol/B2: 2.98255  Sterimol/B3: 5.18294
  Sterimol/B4: 6.53985  Sterimol/L: 15.3222 
 
 Surface and Volume Properties
  Accessible surface: 555.754  Positive charged surface: 367.174  Negative charged surface: 188.58  Volume: 356.75
  Hydrophobic surface: 418.028  Hydrophilic surface: 137.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.