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PUBCHEM-ZINC01999217

 MMsINC code: MMs02841693
Type: Neutral
Formula: C13H19NO2
SMILES:   O(CC)c1cc2c(cc1OC)CCN(C2)C
InChI:   InChI=1/C13H19NO2/c1-4-16-13-8-11-9-14(2)6-5-10(11)7-12(13)15-3/h7-8H,4-6,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.86817  SlogP: 2.34817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384131  Sterimol/B1: 2.56714  Sterimol/B2: 2.58326  Sterimol/B3: 2.89084
  Sterimol/B4: 7.92858  Sterimol/L: 13.1753 
 
 Surface and Volume Properties
  Accessible surface: 468.166  Positive charged surface: 391.924  Negative charged surface: 76.2423  Volume: 232
  Hydrophobic surface: 423.084  Hydrophilic surface: 45.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02841694
PUBCHEM-ZINC01999217