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NCID-ZINC06040945

 MMsINC code: MMs02519171
Type: Neutral
Formula: C16H19NO3
SMILES:   O1c2c3C4(C1CC(O)C=C4)CCNCc3ccc2OC
InChI:   InChI=1/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -2.16363  SlogP: 1.7745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126996  Sterimol/B1: 2.71202  Sterimol/B2: 3.41593  Sterimol/B3: 3.59149
  Sterimol/B4: 6.96136  Sterimol/L: 13.0612 
 
 Surface and Volume Properties
  Accessible surface: 465.1  Positive charged surface: 353.168  Negative charged surface: 111.932  Volume: 257.75
  Hydrophobic surface: 337.379  Hydrophilic surface: 127.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02519172
NCID-ZINC06040945