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ENAMINE-ZINC07156837

 MMsINC code: MMs01723358
Type: Neutral
Formula: C24H27NO4
SMILES:   o1c2c(ccc3c2cccc3)c(C)c1C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C24H27NO4/c1-14-7-6-10-20(15(14)2)25-21(26)13-28-24(27)22-16(3)18-12-11-17-8-4-5-9-19(17)23(18)29-22/h4-5,8-9,11-12,14-15,20H,6-7,10,13H2,1-3H3,(H,25,26)/t14-,15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -7.76391  SlogP: 4.99212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368252  Sterimol/B1: 1.969  Sterimol/B2: 3.84823  Sterimol/B3: 4.11419
  Sterimol/B4: 9.68968  Sterimol/L: 19.2701 
 
 Surface and Volume Properties
  Accessible surface: 697.196  Positive charged surface: 443.876  Negative charged surface: 236.791  Volume: 388.25
  Hydrophobic surface: 579.368  Hydrophilic surface: 117.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.