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CHEMBRIDGE-ZINC01178040

 MMsINC code: MMs00681113
Type: Neutral
Formula: C21H20N2O5
SMILES:   O1CCCC1CN1C(=O)c2c(ccc(c2)C(=O)Nc2ccccc2OC)C1=O
InChI:   InChI=1/C21H20N2O5/c1-27-18-7-3-2-6-17(18)22-19(24)13-8-9-15-16(11-13)21(26)23(20(15)25)12-14-5-4-10-28-14/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -4.65012  SlogP: 2.7225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390772  Sterimol/B1: 2.50062  Sterimol/B2: 2.94675  Sterimol/B3: 4.59376
  Sterimol/B4: 7.06278  Sterimol/L: 19.6271 
 
 Surface and Volume Properties
  Accessible surface: 649.25  Positive charged surface: 437.63  Negative charged surface: 211.62  Volume: 350.125
  Hydrophobic surface: 532.469  Hydrophilic surface: 116.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.