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CHEMBRIDGE-ZINC03683333

 MMsINC code: MMs00754281
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)CCNC(=O)CCCCC
InChI:   InChI=1/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.8871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.39566  SlogP: 1.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227349  Sterimol/B1: 2.37529  Sterimol/B2: 2.37594  Sterimol/B3: 2.46271
  Sterimol/B4: 3.4383  Sterimol/L: 16.794 
 
 Surface and Volume Properties
  Accessible surface: 436.883  Positive charged surface: 322.332  Negative charged surface: 114.551  Volume: 194
  Hydrophobic surface: 266.299  Hydrophilic surface: 170.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00754282
CHEMBRIDGE-ZINC03683333