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ENAMINE-ZINC05077015

 MMsINC code: MMs01584179
Type: Neutral
Formula: C19H18N2O5
SMILES:   o1nc(-n2c(C)c(cc2C)C(=O)COC(=O)c2cc(O)ccc2)cc1C
InChI:   InChI=1/C19H18N2O5/c1-11-7-16(13(3)21(11)18-8-12(2)26-20-18)17(23)10-25-19(24)14-5-4-6-15(22)9-14/h4-9,22H,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.362 g/mol  logS: -3.56278  SlogP: 3.13586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011233  Sterimol/B1: 2.34655  Sterimol/B2: 2.70086  Sterimol/B3: 3.2218
  Sterimol/B4: 6.93006  Sterimol/L: 20.7691 
 
 Surface and Volume Properties
  Accessible surface: 628.137  Positive charged surface: 348.397  Negative charged surface: 279.74  Volume: 330.25
  Hydrophobic surface: 476.957  Hydrophilic surface: 151.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.