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NCID-ZINC06017842

 MMsINC code: MMs02517233
Type: Neutral
Formula: C15H17NO3
SMILES:   O1C2C3C(NCc4c3c1c(OC)cc4)C=CC2OC
InChI:   InChI=1/C15H17NO3/c1-17-10-5-3-8-7-16-9-4-6-11(18-2)15-13(9)12(8)14(10)19-15/h3-6,9,11,13,15-16H,7H2,1-2H3/t9-,11+,13+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -2.23071  SlogP: 1.8628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228812  Sterimol/B1: 3.49248  Sterimol/B2: 3.84637  Sterimol/B3: 4.72997
  Sterimol/B4: 5.28805  Sterimol/L: 11.8872 
 
 Surface and Volume Properties
  Accessible surface: 441.314  Positive charged surface: 362.833  Negative charged surface: 78.481  Volume: 244.5
  Hydrophobic surface: 359.603  Hydrophilic surface: 81.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02517234
NCID-ZINC06017842