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APOLLO-ZINC04287664

 MMsINC code: MMs00058424
Type: Neutral
Formula: C9H13NO
SMILES:   O(Cc1ccccc1)CCN
InChI:   InChI=1/C9H13NO/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -1.19244  SlogP: 1.4283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115335  Sterimol/B1: 2.463  Sterimol/B2: 3.33344  Sterimol/B3: 3.98517
  Sterimol/B4: 4.02149  Sterimol/L: 12.1236 
 
 Surface and Volume Properties
  Accessible surface: 381.266  Positive charged surface: 271.705  Negative charged surface: 109.562  Volume: 165.75
  Hydrophobic surface: 311.286  Hydrophilic surface: 69.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00058425
APOLLO-ZINC04287664