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PUBCHEM-ZINC04097653

 MMsINC code: MMs03090545
Type: Neutral
Formula: C17H19NO3
SMILES:   O1c2c3C4(C1CC(=O)C=C4)CCN(Cc3ccc2OC)C
InChI:   InChI=1/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.343 g/mol  logS: -2.50862  SlogP: 2.3249  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159158  Sterimol/B1: 2.51205  Sterimol/B2: 3.0633  Sterimol/B3: 4.61577
  Sterimol/B4: 8.7752  Sterimol/L: 12.9442 
 
 Surface and Volume Properties
  Accessible surface: 489.328  Positive charged surface: 365.744  Negative charged surface: 123.584  Volume: 271.625
  Hydrophobic surface: 411.69  Hydrophilic surface: 77.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03090546
PUBCHEM-ZINC04097653