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PUBCHEM-ZINC04100750

 MMsINC code: MMs03091587
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3426 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: 0.0265929  Sterimol/B1: 2.75269  Sterimol/B2: 3.09924  Sterimol/B3: 3.56092
  Sterimol/B4: 4.04279  Sterimol/L: 13.5752 
 
 Surface and Volume Properties
  Accessible surface: 385.157  Positive charged surface: 234.282  Negative charged surface: 150.875  Volume: 173.125
  Hydrophobic surface: 284.423  Hydrophilic surface: 100.734
 
 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.