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NCID-ZINC01697205

 MMsINC code: MMs02327822
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)CCC(=O)CCN(C)C
InChI:   InChI=1/C8H15NO3/c1-9(2)6-5-7(10)3-4-8(11)12/h3-6H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.60343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: 0.53862  SlogP: 0.372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419925  Sterimol/B1: 2.15399  Sterimol/B2: 2.54141  Sterimol/B3: 3.32642
  Sterimol/B4: 4.5207  Sterimol/L: 14.3156 
 
 Surface and Volume Properties
  Accessible surface: 394.39  Positive charged surface: 313.562  Negative charged surface: 80.8285  Volume: 173.625
  Hydrophobic surface: 265.498  Hydrophilic surface: 128.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.