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NCID-ZINC01581352

 MMsINC code: MMs02238746
Type: Neutral
Formula: C17H17NO3
SMILES:   O=C1C2C(CC3=C(C2)CCCC3)C(=O)C=2NC(=O)C=CC1=2
InChI:   InChI=1/C17H17NO3/c19-14-6-5-11-15(18-14)17(21)13-8-10-4-2-1-3-9(10)7-12(13)16(11)20/h5-6,12-13H,1-4,7-8H2,(H,18,19)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=40.9925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -3.33093  SlogP: 1.9751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0339309  Sterimol/B1: 2.91816  Sterimol/B2: 2.93993  Sterimol/B3: 2.97332
  Sterimol/B4: 5.7483  Sterimol/L: 15.0598 
 
 Surface and Volume Properties
  Accessible surface: 477.116  Positive charged surface: 315.385  Negative charged surface: 161.731  Volume: 263.5
  Hydrophobic surface: 337.957  Hydrophilic surface: 139.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.