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PUBCHEM-ZINC06358390

 MMsINC code: MMs03684782
Type: Ionized
Formula: C12H21N2O3-
SMILES:   O=C([O-])C(NC(=O)NC1CCCC1)C(CC)C
InChI:   InChI=1/C12H22N2O3/c1-3-8(2)10(11(15)16)14-12(17)13-9-6-4-5-7-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/p-1/t8-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=2.59068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -2.06251  SlogP: 0.3928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106056  Sterimol/B1: 2.22838  Sterimol/B2: 3.2855  Sterimol/B3: 3.84179
  Sterimol/B4: 6.5653  Sterimol/L: 14.0658 
 
 Surface and Volume Properties
  Accessible surface: 485.785  Positive charged surface: 327.088  Negative charged surface: 158.697  Volume: 244.125
  Hydrophobic surface: 329.482  Hydrophilic surface: 156.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03684781
PUBCHEM-ZINC06358390