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IFLAB-ZINC03865919

 MMsINC code: MMs02005804
Type: Ionized
Formula: C18H28NO3-
SMILES:   O=C(NC(CC(C)C)C(=O)[O-])CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C18H29NO3/c1-11(2)3-15(17(21)22)19-16(20)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-15H,3-10H2,1-2H3,(H,19,20)(H,21,22)/p-1/t12-,13+,14-,15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=53.7377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.426 g/mol  logS: -6.11881  SlogP: 1.8737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123538  Sterimol/B1: 2.51357  Sterimol/B2: 2.66237  Sterimol/B3: 5.12646
  Sterimol/B4: 7.36774  Sterimol/L: 14.0559 
 
 Surface and Volume Properties
  Accessible surface: 550.682  Positive charged surface: 401.662  Negative charged surface: 149.02  Volume: 312.5
  Hydrophobic surface: 411.403  Hydrophilic surface: 139.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02005803
IFLAB-ZINC03865919