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KEYORGANICS-ZINC01393282

 MMsINC code: MMs02101291
Type: Neutral
Formula: C11H12ClNO4
SMILES:   ClC1CC(N(C1)C(=O)c1occc1)C(OC)=O
InChI:   InChI=1/C11H12ClNO4/c1-16-11(15)8-5-7(12)6-13(8)10(14)9-3-2-4-17-9/h2-4,7-8H,5-6H2,1H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.673 g/mol  logS: -2.70065  SlogP: 1.6944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739602  Sterimol/B1: 2.40884  Sterimol/B2: 2.5296  Sterimol/B3: 3.67914
  Sterimol/B4: 8.05257  Sterimol/L: 13.3449 
 
 Surface and Volume Properties
  Accessible surface: 461.957  Positive charged surface: 267.807  Negative charged surface: 194.15  Volume: 223.125
  Hydrophobic surface: 334.456  Hydrophilic surface: 127.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.