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ASINEX-ZINC04245236

 MMsINC code: MMs00321515
Type: Neutral
Formula: C12H13NO2
SMILES:   o1c(ccc1CO)-c1ccc(cc1N)C
InChI:   InChI=1/C12H13NO2/c1-8-2-4-10(11(13)6-8)12-5-3-9(7-14)15-12/h2-6,14H,7,13H2,1H3

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Potential Energy
Epot(MMFF94)=55.1358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -3.49745  SlogP: 2.59592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569226  Sterimol/B1: 3.01382  Sterimol/B2: 3.42473  Sterimol/B3: 3.92359
  Sterimol/B4: 4.13653  Sterimol/L: 13.7265 
 
 Surface and Volume Properties
  Accessible surface: 430.643  Positive charged surface: 276.689  Negative charged surface: 153.954  Volume: 202.75
  Hydrophobic surface: 309.128  Hydrophilic surface: 121.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.