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NIH-ZINC06492876

 MMsINC code: MMs02537428
Type: Ionized
Formula: C14H22NO4-
SMILES:   O1CCCC1C(CC(=O)[O-])C(=O)NC1CCCCC1
InChI:   InChI=1/C14H23NO4/c16-13(17)9-11(12-7-4-8-19-12)14(18)15-10-5-2-1-3-6-10/h10-12H,1-9H2,(H,15,18)(H,16,17)/p-1/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=8.56043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.333 g/mol  logS: -1.82396  SlogP: 0.3705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932936  Sterimol/B1: 3.01731  Sterimol/B2: 3.46752  Sterimol/B3: 4.36175
  Sterimol/B4: 4.88205  Sterimol/L: 14.2467 
 
 Surface and Volume Properties
  Accessible surface: 485.045  Positive charged surface: 343.323  Negative charged surface: 141.722  Volume: 263.125
  Hydrophobic surface: 362.313  Hydrophilic surface: 122.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02537427
NIH-ZINC06492876