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PUBCHEM-ZINC05897368

 MMsINC code: MMs03434255
Type: Ionized
Formula: C15H22NO3-
SMILES:   O=C(NC1CCCCCC1)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C15H23NO3/c17-14(16-11-7-3-1-2-4-8-11)12-9-5-6-10-13(12)15(18)19/h5-6,11-13H,1-4,7-10H2,(H,16,17)(H,18,19)/p-1/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=3.04551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.345 g/mol  logS: -1.93722  SlogP: 1.1577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586887  Sterimol/B1: 2.43187  Sterimol/B2: 4.0951  Sterimol/B3: 4.47553
  Sterimol/B4: 4.62439  Sterimol/L: 14.6157 
 
 Surface and Volume Properties
  Accessible surface: 490.54  Positive charged surface: 343.774  Negative charged surface: 146.765  Volume: 264.125
  Hydrophobic surface: 372.601  Hydrophilic surface: 117.939
 
 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:


MMs03434254
PUBCHEM-ZINC05897368