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ACROSORGANICS-ZINC00119693

 MMsINC code: MMs00004164
Type: Neutral
Formula: C9H13NO2
SMILES:   O(C)c1cc(OC)ccc1CN
InChI:   InChI=1/C9H13NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,6,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -1.15056  SlogP: 1.4289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570613  Sterimol/B1: 2.7299  Sterimol/B2: 2.75819  Sterimol/B3: 4.2333
  Sterimol/B4: 4.65261  Sterimol/L: 11.4576 
 
 Surface and Volume Properties
  Accessible surface: 379.546  Positive charged surface: 306.973  Negative charged surface: 72.5734  Volume: 171.125
  Hydrophobic surface: 296.129  Hydrophilic surface: 83.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00004165
ACROSORGANICS-ZINC00119693