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PUBCHEM-ZINC04601942

 MMsINC code: MMs03140455
Type: Ionized
Formula: C12H20NO3-
SMILES:   O=C(NC1CCCC(C)C1C)CCC(=O)[O-]
InChI:   InChI=1/C12H21NO3/c1-8-4-3-5-10(9(8)2)13-11(14)6-7-12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/p-1/t8-,9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=10.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.97137  SlogP: 0.4574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852177  Sterimol/B1: 2.34465  Sterimol/B2: 2.71394  Sterimol/B3: 4.20723
  Sterimol/B4: 5.46169  Sterimol/L: 15.0783 
 
 Surface and Volume Properties
  Accessible surface: 461.748  Positive charged surface: 312.684  Negative charged surface: 149.064  Volume: 232.25
  Hydrophobic surface: 294.668  Hydrophilic surface: 167.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03140454
PUBCHEM-ZINC04601942