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PUBCHEM-ZINC05996387

 MMsINC code: MMs03480388
Type: Ionized
Formula: C9H14NO2+
SMILES:   Oc1c(cccc1O)CC[NH2+]C
InChI:   InChI=1/C9H13NO2/c1-10-6-5-7-3-2-4-8(11)9(7)12/h2-4,10-12H,5-6H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.216 g/mol  logS: -0.43856  SlogP: -0.16653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690802  Sterimol/B1: 2.3705  Sterimol/B2: 3.55682  Sterimol/B3: 3.95528
  Sterimol/B4: 4.45223  Sterimol/L: 12.5218 
 
 Surface and Volume Properties
  Accessible surface: 383.397  Positive charged surface: 293.65  Negative charged surface: 89.7467  Volume: 175.5
  Hydrophobic surface: 244.315  Hydrophilic surface: 139.082
 
 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:


MMs03480387
PUBCHEM-ZINC05996387