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PUBCHEM-ZINC02043207

 MMsINC code: MMs02863948
Type: Neutral
Formula: C9H11NO2
SMILES:   Oc1ccc(cc1)CC(N)C=O
InChI:   InChI=1/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.78187  SlogP: 0.46087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0739972  Sterimol/B1: 2.5262  Sterimol/B2: 2.58394  Sterimol/B3: 3.45475
  Sterimol/B4: 4.80473  Sterimol/L: 12.2232 
 
 Surface and Volume Properties
  Accessible surface: 356.458  Positive charged surface: 223.644  Negative charged surface: 132.813  Volume: 162
  Hydrophobic surface: 203.287  Hydrophilic surface: 153.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02863949
PUBCHEM-ZINC02043207