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PUBCHEM-ZINC03604591

 MMsINC code: MMs03020039
Type: Ionized
Formula: C10H14NO2+
SMILES:   Oc1c2CC([NH2+]C)Cc2ccc1O
InChI:   InChI=1/C10H13NO2/c1-11-7-4-6-2-3-9(12)10(13)8(6)5-7/h2-3,7,11-13H,4-5H2,1H3/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -0.62243  SlogP: -0.24186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042939  Sterimol/B1: 2.77525  Sterimol/B2: 2.77602  Sterimol/B3: 4.01823
  Sterimol/B4: 4.40431  Sterimol/L: 12.6926 
 
 Surface and Volume Properties
  Accessible surface: 381.489  Positive charged surface: 292.889  Negative charged surface: 88.6003  Volume: 181.875
  Hydrophobic surface: 242.135  Hydrophilic surface: 139.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03020038
PUBCHEM-ZINC03604591