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PUBCHEM-ZINC05965204

 MMsINC code: MMs03465504
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C)c1cc2c(cc1OC)CCC2N(C)C
InChI:   InChI=1/C13H19NO2/c1-14(2)11-6-5-9-7-12(15-3)13(16-4)8-10(9)11/h7-8,11H,5-6H2,1-4H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.74273  SlogP: 2.34817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170368  Sterimol/B1: 3.15486  Sterimol/B2: 4.10642  Sterimol/B3: 4.48086
  Sterimol/B4: 6.22593  Sterimol/L: 11.4146 
 
 Surface and Volume Properties
  Accessible surface: 437.651  Positive charged surface: 378.559  Negative charged surface: 59.0918  Volume: 230.5
  Hydrophobic surface: 415.505  Hydrophilic surface: 22.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03465505
PUBCHEM-ZINC05965204