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FDA-ZINC00018079

 MMsINC code: MMs01725024
Type: Ionized
Formula: C9H14NO2+
SMILES:   Oc1cc(ccc1)C(O)C([NH3+])C
InChI:   InChI=1/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/p+1/t6-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.216 g/mol  logS: -0.78813  SlogP: 0.1515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159045  Sterimol/B1: 2.2704  Sterimol/B2: 3.20074  Sterimol/B3: 4.49373
  Sterimol/B4: 5.03725  Sterimol/L: 11.0549 
 
 Surface and Volume Properties
  Accessible surface: 365.744  Positive charged surface: 261.636  Negative charged surface: 104.109  Volume: 171.125
  Hydrophobic surface: 205.968  Hydrophilic surface: 159.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01725023
FDA-ZINC00018079