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ASINEX-ZINC00244140

 MMsINC code: MMs00098042
Type: Ionized
Formula: C10H8NO3-
SMILES:   O=C1Nc2c(cccc2)C(C1)C(=O)[O-]
InChI:   InChI=1/C10H9NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-4,7H,5H2,(H,11,12)(H,13,14)/p-1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.178 g/mol  logS: -1.78361  SlogP: -0.1377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132924  Sterimol/B1: 3.08556  Sterimol/B2: 3.76316  Sterimol/B3: 3.91996
  Sterimol/B4: 4.85464  Sterimol/L: 10.0193 
 
 Surface and Volume Properties
  Accessible surface: 359.134  Positive charged surface: 179.936  Negative charged surface: 179.199  Volume: 170.5
  Hydrophobic surface: 213.898  Hydrophilic surface: 145.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00098041
ASINEX-ZINC00244140