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NCID-ZINC04758596

 MMsINC code: MMs02400838
Type: Neutral
Formula: C23H34O4
SMILES:   O(C(=O)C)C1CC2(C(C1)C1C(CC2)C2(C(CC(OC(=O)C)CC2)=CC1)C)C
InChI:   InChI=1/C23H34O4/c1-14(24)26-17-7-10-23(4)16(11-17)5-6-19-20(23)8-9-22(3)13-18(12-21(19)22)27-15(2)25/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -5.47977  SlogP: 4.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638411  Sterimol/B1: 2.99709  Sterimol/B2: 3.3178  Sterimol/B3: 3.59764
  Sterimol/B4: 6.39048  Sterimol/L: 19.8813 
 
 Surface and Volume Properties
  Accessible surface: 632.596  Positive charged surface: 440.602  Negative charged surface: 191.994  Volume: 378.625
  Hydrophobic surface: 510.851  Hydrophilic surface: 121.745
 
 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.