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CHEMBRIDGE-ZINC02250491

 MMsINC code: MMs00705375
Type: Ionized
Formula: C17H30NO3-
SMILES:   O=C(NC1CCCCC1)CC(C(CCC(C)C)C(=O)[O-])C
InChI:   InChI=1/C17H31NO3/c1-12(2)9-10-15(17(20)21)13(3)11-16(19)18-14-7-5-4-6-8-14/h12-15H,4-11H2,1-3H3,(H,18,19)(H,20,21)/p-1/t13-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=21.0184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.431 g/mol  logS: -4.23402  SlogP: 2.2638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456991  Sterimol/B1: 2.08267  Sterimol/B2: 2.57927  Sterimol/B3: 4.78814
  Sterimol/B4: 6.86955  Sterimol/L: 17.7788 
 
 Surface and Volume Properties
  Accessible surface: 600.015  Positive charged surface: 427.099  Negative charged surface: 172.916  Volume: 320.125
  Hydrophobic surface: 438.826  Hydrophilic surface: 161.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00705374
CHEMBRIDGE-ZINC02250491