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ENAMINE-ZINC04836146

 MMsINC code: MMs01555861
Type: Neutral
Formula: C21H25NO4
SMILES:   O(C)c1cc2c(cc1C(OCC(=O)NC1CCCCC1C)=O)cccc2
InChI:   InChI=1/C21H25NO4/c1-14-7-3-6-10-18(14)22-20(23)13-26-21(24)17-11-15-8-4-5-9-16(15)12-19(17)25-2/h4-5,8-9,11-12,14,18H,3,6-7,10,13H2,1-2H3,(H,22,23)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -5.54035  SlogP: 3.7001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510551  Sterimol/B1: 2.10673  Sterimol/B2: 5.85137  Sterimol/B3: 6.00726
  Sterimol/B4: 6.78113  Sterimol/L: 18.0669 
 
 Surface and Volume Properties
  Accessible surface: 646.936  Positive charged surface: 446.397  Negative charged surface: 188.556  Volume: 349.625
  Hydrophobic surface: 559.757  Hydrophilic surface: 87.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.