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NCID-ZINC04758595

 MMsINC code: MMs02400837
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)=116.704 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: 0.0721433  Sterimol/B1: 3.56627  Sterimol/B2: 3.59548  Sterimol/B3: 3.67164
  Sterimol/B4: 6.26508  Sterimol/L: 19.2741 
 
 Surface and Volume Properties
  Accessible surface: 631.366  Positive charged surface: 435.863  Negative charged surface: 195.503  Volume: 379.125
  Hydrophobic surface: 509.421  Hydrophilic surface: 121.945
 
 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.