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NCID-ZINC01721098

 MMsINC code: MMs02345963
Type: Neutral
Formula: C12H17NO3
SMILES:   o1nc(c2CCCCCCc12)C(OCC)=O
InChI:   InChI=1/C12H17NO3/c1-2-15-12(14)11-9-7-5-3-4-6-8-10(9)16-13-11/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -3.01234  SlogP: 2.51024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781151  Sterimol/B1: 3.28284  Sterimol/B2: 3.59015  Sterimol/B3: 3.67213
  Sterimol/B4: 4.36401  Sterimol/L: 13.8211 
 
 Surface and Volume Properties
  Accessible surface: 435.576  Positive charged surface: 309.179  Negative charged surface: 126.397  Volume: 215.875
  Hydrophobic surface: 343.255  Hydrophilic surface: 92.321
 
 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.