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PUBCHEM-ZINC05458019

 MMsINC code: MMs03275604
Type: Neutral
Formula: C9H17NO3
SMILES:   O(C(=O)CNC(=O)CCCC)CC
InChI:   InChI=1/C9H17NO3/c1-3-5-6-8(11)10-7-9(12)13-4-2/h3-7H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.73806  SlogP: 0.8559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0199732  Sterimol/B1: 2.37491  Sterimol/B2: 2.37576  Sterimol/B3: 3.00663
  Sterimol/B4: 3.43344  Sterimol/L: 16.9986 
 
 Surface and Volume Properties
  Accessible surface: 447.562  Positive charged surface: 338.14  Negative charged surface: 109.421  Volume: 194.5
  Hydrophobic surface: 306.664  Hydrophilic surface: 140.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.