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NCID-ZINC01688931

 MMsINC code: MMs02321534
Type: Ionized
Formula: C9H14NO2+
SMILES:   Oc1ccccc1C[NH2+]CCO
InChI:   InChI=1/C9H13NO2/c11-6-5-10-7-8-3-1-2-4-9(8)12/h1-4,10-12H,5-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.216 g/mol  logS: -0.5365  SlogP: -0.2857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817947  Sterimol/B1: 2.97139  Sterimol/B2: 3.05026  Sterimol/B3: 3.58791
  Sterimol/B4: 4.79835  Sterimol/L: 12.3983 
 
 Surface and Volume Properties
  Accessible surface: 380.923  Positive charged surface: 282.672  Negative charged surface: 98.2506  Volume: 173.625
  Hydrophobic surface: 281.394  Hydrophilic surface: 99.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02321533
NCID-ZINC01688931