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PUBCHEM-ZINC02729062

 MMsINC code: MMs02912758
Type: Ionized
Formula: C15H24NO3-
SMILES:   O=C(N1C(CCCC1C)C)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C15H25NO3/c1-10-6-5-7-11(2)16(10)14(17)12-8-3-4-9-13(12)15(18)19/h10-13H,3-9H2,1-2H3,(H,18,19)/p-1/t10-,11-,12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.41776  SlogP: 1.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197358  Sterimol/B1: 1.97706  Sterimol/B2: 3.43338  Sterimol/B3: 5.70028
  Sterimol/B4: 5.76238  Sterimol/L: 12.4643 
 
 Surface and Volume Properties
  Accessible surface: 479.735  Positive charged surface: 337.859  Negative charged surface: 141.875  Volume: 273.375
  Hydrophobic surface: 367.038  Hydrophilic surface: 112.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02912757
PUBCHEM-ZINC02729062