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CHEMBRIDGE-ZINC04869200

 MMsINC code: MMs00807036
Type: Neutral
Formula: C16H21NO3
SMILES:   O1C(CN(CC1C)C(=O)c1cc(OCC=C)ccc1)C
InChI:   InChI=1/C16H21NO3/c1-4-8-19-15-7-5-6-14(9-15)16(18)17-10-12(2)20-13(3)11-17/h4-7,9,12-13H,1,8,10-11H2,2-3H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -2.91753  SlogP: 2.5008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845108  Sterimol/B1: 2.05841  Sterimol/B2: 2.16636  Sterimol/B3: 4.74139
  Sterimol/B4: 8.03454  Sterimol/L: 14.9195 
 
 Surface and Volume Properties
  Accessible surface: 535.274  Positive charged surface: 345.817  Negative charged surface: 189.457  Volume: 281.375
  Hydrophobic surface: 385.421  Hydrophilic surface: 149.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.