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PUBCHEM-ZINC05853108

 MMsINC code: MMs03418012
Type: Ionized
Formula: C10H16NO2+
SMILES:   Oc1cc(ccc1O)CC[NH2+]CC
InChI:   InChI=1/C10H15NO2/c1-2-11-6-5-8-3-4-9(12)10(13)7-8/h3-4,7,11-13H,2,5-6H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -0.76577  SlogP: 0.22357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054519  Sterimol/B1: 2.73386  Sterimol/B2: 3.38578  Sterimol/B3: 3.8475
  Sterimol/B4: 3.95009  Sterimol/L: 14.2 
 
 Surface and Volume Properties
  Accessible surface: 413.215  Positive charged surface: 301.312  Negative charged surface: 111.902  Volume: 193.375
  Hydrophobic surface: 267.458  Hydrophilic surface: 145.757
 
 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:


MMs03418011
PUBCHEM-ZINC05853108