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NCID-ZINC01687987

 MMsINC code: MMs02320609
Type: Neutral
Formula: C9H17NO3
SMILES:   O(C(=O)CCC(=O)N(C)C)CCC
InChI:   InChI=1/C9H17NO3/c1-4-7-13-9(12)6-5-8(11)10(2)3/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.65308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.35811  SlogP: 0.808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0233567  Sterimol/B1: 2.375  Sterimol/B2: 2.51331  Sterimol/B3: 3.1397
  Sterimol/B4: 3.87228  Sterimol/L: 15.6965 
 
 Surface and Volume Properties
  Accessible surface: 439.269  Positive charged surface: 353.863  Negative charged surface: 85.4063  Volume: 193.125
  Hydrophobic surface: 344.678  Hydrophilic surface: 94.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.