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PUBCHEM-ZINC05572457

 MMsINC code: MMs03310468
Type: Neutral
Formula: C10H11NO2
SMILES:   OC(=O)CC1c2c(NC1)cccc2
InChI:   InChI=1/C10H11NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,7,11H,5-6H2,(H,12,13)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -1.11753  SlogP: 1.6704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684449  Sterimol/B1: 2.41999  Sterimol/B2: 2.95788  Sterimol/B3: 3.03389
  Sterimol/B4: 5.71953  Sterimol/L: 12.2339 
 
 Surface and Volume Properties
  Accessible surface: 370.75  Positive charged surface: 239.436  Negative charged surface: 131.313  Volume: 171.875
  Hydrophobic surface: 242.778  Hydrophilic surface: 127.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03310469
PUBCHEM-ZINC05572457