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PUBCHEM-ZINC02043207

 MMsINC code: MMs02863949
Type: Ionized
Formula: C9H12NO2+
SMILES:   Oc1ccc(cc1)CC([NH3+])C=O
InChI:   InChI=1/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -0.75748  SlogP: -0.25593  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126532  Sterimol/B1: 2.36812  Sterimol/B2: 2.42516  Sterimol/B3: 3.99403
  Sterimol/B4: 4.72222  Sterimol/L: 12.1816 
 
 Surface and Volume Properties
  Accessible surface: 366.049  Positive charged surface: 245.841  Negative charged surface: 120.209  Volume: 167.25
  Hydrophobic surface: 207.784  Hydrophilic surface: 158.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02863948
PUBCHEM-ZINC02043207