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ASINEX-ZINC04204552

 MMsINC code: MMs00317611
Type: Neutral
Formula: C16H23NO3
SMILES:   OC(=O)C1N(CCC1)C(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H23NO3/c18-14(19)13-2-1-3-17(13)15(20)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-13H,1-9H2,(H,18,19)/t10-,11+,12-,13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=83.5073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -3.60321  SlogP: 2.2784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161357  Sterimol/B1: 2.24871  Sterimol/B2: 3.67083  Sterimol/B3: 4.09944
  Sterimol/B4: 6.17271  Sterimol/L: 12.576 
 
 Surface and Volume Properties
  Accessible surface: 466.487  Positive charged surface: 354.936  Negative charged surface: 111.551  Volume: 264.375
  Hydrophobic surface: 365.438  Hydrophilic surface: 101.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00317612
ASINEX-ZINC04204552