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NCID-ZINC01603593

 MMsINC code: MMs02256245
Type: Neutral
Formula: C12H17NO3
SMILES:   O1CCN(CC1)Cc1c(OC)cccc1O
InChI:   InChI=1/C12H17NO3/c1-15-12-4-2-3-11(14)10(12)9-13-5-7-16-8-6-13/h2-4,14H,5-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.23624  SlogP: 1.4994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16425  Sterimol/B1: 2.51786  Sterimol/B2: 3.56793  Sterimol/B3: 3.64536
  Sterimol/B4: 7.47395  Sterimol/L: 11.5974 
 
 Surface and Volume Properties
  Accessible surface: 441.652  Positive charged surface: 363.605  Negative charged surface: 78.0473  Volume: 221
  Hydrophobic surface: 384.056  Hydrophilic surface: 57.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02256246
NCID-ZINC01603593