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NCID-ZINC00337331

 MMsINC code: MMs02214218
Type: Neutral
Formula: C10H11NO2
SMILES:   O1N=C(CC1CO)c1ccccc1
InChI:   InChI=1/C10H11NO2/c12-7-9-6-10(11-13-9)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -1.74556  SlogP: 1.1719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265738  Sterimol/B1: 2.752  Sterimol/B2: 3.09938  Sterimol/B3: 3.56096
  Sterimol/B4: 4.04287  Sterimol/L: 13.5761 
 
 Surface and Volume Properties
  Accessible surface: 386.53  Positive charged surface: 235.185  Negative charged surface: 151.345  Volume: 173.125
  Hydrophobic surface: 285.103  Hydrophilic surface: 101.427
 
 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.