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NCID-ZINC01657476

 MMsINC code: MMs02295575
Type: Neutral
Formula: C9H17NO4
SMILES:   OC(=O)CCCCCNCCC(O)=O
InChI:   InChI=1/C9H17NO4/c11-8(12)4-2-1-3-6-10-7-5-9(13)14/h10H,1-7H2,(H,11,12)(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.4655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: 0.28169  SlogP: 0.6957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225181  Sterimol/B1: 2.42836  Sterimol/B2: 2.50928  Sterimol/B3: 2.64352
  Sterimol/B4: 3.71894  Sterimol/L: 17.7131 
 
 Surface and Volume Properties
  Accessible surface: 450.67  Positive charged surface: 324.893  Negative charged surface: 125.778  Volume: 198.125
  Hydrophobic surface: 236.208  Hydrophilic surface: 214.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02295576
NCID-ZINC01657476