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NCID-ZINC01726601

 MMsINC code: MMs02350316
Type: Neutral
Formula: C9H19NO3
SMILES:   OCCN(CCCC(=O)C)CCO
InChI:   InChI=1/C9H19NO3/c1-9(13)3-2-4-10(5-7-11)6-8-12/h11-12H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: 0.49425  SlogP: -0.3578  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0919966  Sterimol/B1: 3.15557  Sterimol/B2: 3.36837  Sterimol/B3: 4.27655
  Sterimol/B4: 4.56831  Sterimol/L: 13.058 
 
 Surface and Volume Properties
  Accessible surface: 431.305  Positive charged surface: 350.187  Negative charged surface: 81.1179  Volume: 198.625
  Hydrophobic surface: 305.061  Hydrophilic surface: 126.244
 
 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


MMs02350317
NCID-ZINC01726601