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NCID-ZINC05783687

 MMsINC code: MMs02497551
Type: Ionized
Formula: C12H18NO4-
SMILES:   O1C2CCC1C(C(=O)[O-])C2C(=O)NCCCC
InChI:   InChI=1/C12H19NO4/c1-2-3-6-13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h7-10H,2-6H2,1H3,(H,13,14)(H,15,16)/p-1/t7-,8+,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=18.9231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.279 g/mol  logS: -1.42042  SlogP: -0.5538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706269  Sterimol/B1: 2.90803  Sterimol/B2: 3.96986  Sterimol/B3: 4.13094
  Sterimol/B4: 5.20363  Sterimol/L: 14.6076 
 
 Surface and Volume Properties
  Accessible surface: 468.013  Positive charged surface: 315.349  Negative charged surface: 152.664  Volume: 228.625
  Hydrophobic surface: 302.413  Hydrophilic surface: 165.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02497550
NCID-ZINC05783687