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NANOSIN-ZINC04644971

 MMsINC code: MMs02208710
Type: Neutral
Formula: C10H10ClNO4
SMILES:   Clc1cc(C(OC)=O)c(N)cc1C(OC)=O
InChI:   InChI=1/C10H10ClNO4/c1-15-9(13)5-4-8(12)6(3-7(5)11)10(14)16-2/h3-4H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.646 g/mol  logS: -2.60351  SlogP: 1.4954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103523  Sterimol/B1: 2.37233  Sterimol/B2: 2.39302  Sterimol/B3: 4.29749
  Sterimol/B4: 5.30978  Sterimol/L: 14.2741 
 
 Surface and Volume Properties
  Accessible surface: 436.432  Positive charged surface: 300.757  Negative charged surface: 135.675  Volume: 206
  Hydrophobic surface: 323.958  Hydrophilic surface: 112.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.