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NIH-ZINC06576659

 MMsINC code: MMs02540819
Type: Neutral
Formula: C16H23NO4
SMILES:   O1C2CCC1C(C(O)=O)C2C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C16H23NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h4,11-14H,1-3,5-9H2,(H,17,18)(H,19,20)/t11-,12+,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=80.5199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -2.08312  SlogP: 1.8713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794615  Sterimol/B1: 3.05905  Sterimol/B2: 3.97305  Sterimol/B3: 4.06798
  Sterimol/B4: 4.28504  Sterimol/L: 15.735 
 
 Surface and Volume Properties
  Accessible surface: 525.195  Positive charged surface: 393.089  Negative charged surface: 132.106  Volume: 281.375
  Hydrophobic surface: 391.7  Hydrophilic surface: 133.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02540820
NIH-ZINC06576659