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NCID-ZINC05843357

 MMsINC code: MMs02506142
Type: Neutral
Formula: C16H21NO4
SMILES:   O1C(OC)C2C(ON=C2c2c(cc(cc2C)C)C)C1OC
InChI:   InChI=1/C16H21NO4/c1-8-6-9(2)11(10(3)7-8)13-12-14(21-17-13)16(19-5)20-15(12)18-4/h6-7,12,14-16H,1-5H3/t12-,14-,15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=95.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.347 g/mol  logS: -3.58264  SlogP: 2.30616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182354  Sterimol/B1: 4.19454  Sterimol/B2: 4.27623  Sterimol/B3: 4.97163
  Sterimol/B4: 5.33488  Sterimol/L: 15.0093 
 
 Surface and Volume Properties
  Accessible surface: 533.025  Positive charged surface: 383.735  Negative charged surface: 149.291  Volume: 286.625
  Hydrophobic surface: 465.937  Hydrophilic surface: 67.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.