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ENAMINE-ZINC04989148

 MMsINC code: MMs01573146
Type: Neutral
Formula: C22H23NO4
SMILES:   o1c2c(ccc3c2cccc3)c(C)c1C(OC(C(=O)NC1CCCC1)C)=O
InChI:   InChI=1/C22H23NO4/c1-13-17-12-11-15-7-3-6-10-18(15)20(17)27-19(13)22(25)26-14(2)21(24)23-16-8-4-5-9-16/h3,6-7,10-12,14,16H,4-5,8-9H2,1-2H3,(H,23,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -6.85891  SlogP: 4.49852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332122  Sterimol/B1: 1.969  Sterimol/B2: 3.62175  Sterimol/B3: 4.22526
  Sterimol/B4: 9.46915  Sterimol/L: 19.198 
 
 Surface and Volume Properties
  Accessible surface: 655.363  Positive charged surface: 407.466  Negative charged surface: 231.367  Volume: 357.5
  Hydrophobic surface: 564.246  Hydrophilic surface: 91.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.