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CHEMBLOCK-ZINC03894629

 MMsINC code: MMs00540800
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)C(NC=O)Cc1ccccc1
InChI:   InChI=1/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.4846  SlogP: 0.42827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155313  Sterimol/B1: 3.54026  Sterimol/B2: 3.61796  Sterimol/B3: 3.73109
  Sterimol/B4: 4.652  Sterimol/L: 11.5105 
 
 Surface and Volume Properties
  Accessible surface: 390.089  Positive charged surface: 228.073  Negative charged surface: 162.016  Volume: 183.125
  Hydrophobic surface: 236.387  Hydrophilic surface: 153.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00540801
CHEMBLOCK-ZINC03894629