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ASINEX-ZINC00031644

 MMsINC code: MMs00060469
Type: Neutral
Formula: C9H13NO3
SMILES:   o1cccc1C(=O)NC(COC)C
InChI:   InChI=1/C9H13NO3/c1-7(6-12-2)10-9(11)8-4-3-5-13-8/h3-5,7H,6H2,1-2H3,(H,10,11)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.207 g/mol  logS: -1.75243  SlogP: 1.0443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622235  Sterimol/B1: 2.15381  Sterimol/B2: 2.28783  Sterimol/B3: 4.01805
  Sterimol/B4: 5.87273  Sterimol/L: 13.2413 
 
 Surface and Volume Properties
  Accessible surface: 410.017  Positive charged surface: 281.824  Negative charged surface: 128.193  Volume: 184
  Hydrophobic surface: 337.12  Hydrophilic surface: 72.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.