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PUBCHEM-ZINC05784452

 MMsINC code: MMs03384811
Type: Neutral
Formula: C9H11NO2
SMILES:   Oc1c2c(CCNC2)ccc1O
InChI:   InChI=1/C9H11NO2/c11-8-2-1-6-3-4-10-5-7(6)9(8)12/h1-2,10-12H,3-5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.58535  SlogP: 1.00987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762464  Sterimol/B1: 2.51488  Sterimol/B2: 2.6869  Sterimol/B3: 2.87364
  Sterimol/B4: 5.76159  Sterimol/L: 10.6579 
 
 Surface and Volume Properties
  Accessible surface: 345.434  Positive charged surface: 250.134  Negative charged surface: 95.2999  Volume: 160
  Hydrophobic surface: 218.077  Hydrophilic surface: 127.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03384812
PUBCHEM-ZINC05784452