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PUBCHEM-ZINC02000575

 MMsINC code: MMs02842867
Type: Neutral
Formula: C15H19NO2
SMILES:   O(C)c1cc2c(cc1)cccc2C(O)CN(C)C
InChI:   InChI=1/C15H19NO2/c1-16(2)10-15(17)13-6-4-5-11-7-8-12(18-3)9-14(11)13/h4-9,15,17H,10H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -2.98205  SlogP: 2.5389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757827  Sterimol/B1: 2.80633  Sterimol/B2: 3.44796  Sterimol/B3: 3.88431
  Sterimol/B4: 8.22692  Sterimol/L: 12.6221 
 
 Surface and Volume Properties
  Accessible surface: 480.721  Positive charged surface: 351.366  Negative charged surface: 119.814  Volume: 252.75
  Hydrophobic surface: 431.014  Hydrophilic surface: 49.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02842868
PUBCHEM-ZINC02000575