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PUBCHEM-ZINC05897374

 MMsINC code: MMs03434261
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)=2.62689 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: 0.156627  Sterimol/B1: 3.13326  Sterimol/B2: 3.18328  Sterimol/B3: 4.84132
  Sterimol/B4: 5.83591  Sterimol/L: 13.1698 
 
 Surface and Volume Properties
  Accessible surface: 482.424  Positive charged surface: 342.357  Negative charged surface: 140.067  Volume: 265.375
  Hydrophobic surface: 367.535  Hydrophilic surface: 114.889
 
 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:


MMs03434260
PUBCHEM-ZINC05897374