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NCID-ZINC01561691

 MMsINC code: MMs02223825
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)CCCCCCCC(=O)N
InChI:   InChI=1/C9H17NO3/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H2,10,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.67611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.57798  SlogP: 1.287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251722  Sterimol/B1: 2.37497  Sterimol/B2: 2.37602  Sterimol/B3: 3.02661
  Sterimol/B4: 3.06526  Sterimol/L: 16.5629 
 
 Surface and Volume Properties
  Accessible surface: 432.963  Positive charged surface: 316.159  Negative charged surface: 116.804  Volume: 190.5
  Hydrophobic surface: 223.85  Hydrophilic surface: 209.113
 
 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


MMs02223826
NCID-ZINC01561691