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AURORAFEINCHEMIE-ZINC01530781

 MMsINC code: MMs00448528
Type: Ionized
Formula: C9H14NO2+
SMILES:   Oc1cc(ccc1O)CC[NH2+]C
InChI:   InChI=1/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2074 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: 0.0731993  Sterimol/B1: 2.26719  Sterimol/B2: 3.69852  Sterimol/B3: 4.04587
  Sterimol/B4: 4.06714  Sterimol/L: 12.9976 
 
 Surface and Volume Properties
  Accessible surface: 381.798  Positive charged surface: 289.014  Negative charged surface: 92.7846  Volume: 173.875
  Hydrophobic surface: 230.924  Hydrophilic surface: 150.874
 
 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:


MMs00448527
AURORAFEINCHEMIE-ZINC01530781