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NCID-ZINC05430663

 MMsINC code: MMs02460791
Type: Neutral
Formula: C16H19NO4
SMILES:   O(C(=O)C1c2n3C(C=C(Cc3cc2C)C)C1C(OC)=O)C
InChI:   InChI=1/C16H19NO4/c1-8-5-10-7-9(2)14-13(16(19)21-4)12(15(18)20-3)11(6-8)17(10)14/h6-7,11-13H,5H2,1-4H3/t11-,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=78.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -1.83976  SlogP: 1.99489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184502  Sterimol/B1: 2.47654  Sterimol/B2: 3.13582  Sterimol/B3: 4.29867
  Sterimol/B4: 9.2951  Sterimol/L: 12.7926 
 
 Surface and Volume Properties
  Accessible surface: 500.442  Positive charged surface: 389.135  Negative charged surface: 111.307  Volume: 276.75
  Hydrophobic surface: 443.242  Hydrophilic surface: 57.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.