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NCID-ZINC01721099

 MMsINC code: MMs02345964
Type: Neutral
Formula: C11H15NO3
SMILES:   o1nc(c2CCCCCc12)C(OCC)=O
InChI:   InChI=1/C11H15NO3/c1-2-14-11(13)10-8-6-4-3-5-7-9(8)15-12-10/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -2.49712  SlogP: 2.12014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472146  Sterimol/B1: 3.07762  Sterimol/B2: 3.08334  Sterimol/B3: 3.79658
  Sterimol/B4: 4.05535  Sterimol/L: 14.0114 
 
 Surface and Volume Properties
  Accessible surface: 420.565  Positive charged surface: 294.619  Negative charged surface: 125.946  Volume: 201.375
  Hydrophobic surface: 327.045  Hydrophilic surface: 93.52
 
 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.