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NCID-ZINC05461860

 MMsINC code: MMs02464040
Type: Neutral
Formula: C14H17NO4
SMILES:   O1c2cc(ccc2OC1)C(ON=C1CCCCC1)O
InChI:   InChI=1/C14H17NO4/c16-14(19-15-11-4-2-1-3-5-11)10-6-7-12-13(8-10)18-9-17-12/h6-8,14,16H,1-5,9H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=56.6983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.293 g/mol  logS: -2.38207  SlogP: 2.8384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427388  Sterimol/B1: 3.2682  Sterimol/B2: 3.27968  Sterimol/B3: 3.72604
  Sterimol/B4: 4.57268  Sterimol/L: 16.3589 
 
 Surface and Volume Properties
  Accessible surface: 505.705  Positive charged surface: 355.112  Negative charged surface: 150.593  Volume: 248.375
  Hydrophobic surface: 386.026  Hydrophilic surface: 119.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.