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NCID-ZINC05430661

 MMsINC code: MMs02460790
Type: Neutral
Formula: C16H19NO4
SMILES:   O(C(=O)C1C2n3c(C1C(OC)=O)c(cc3CC=C2C)C)C
InChI:   InChI=1/C16H19NO4/c1-8-5-6-10-7-9(2)14-12(16(19)21-4)11(15(18)20-3)13(8)17(10)14/h5,7,11-13H,6H2,1-4H3/t11-,12+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=65.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -1.52631  SlogP: 1.99489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103802  Sterimol/B1: 2.07851  Sterimol/B2: 2.41993  Sterimol/B3: 4.11485
  Sterimol/B4: 9.23449  Sterimol/L: 12.4858 
 
 Surface and Volume Properties
  Accessible surface: 501.938  Positive charged surface: 371.414  Negative charged surface: 130.524  Volume: 276.5
  Hydrophobic surface: 431.824  Hydrophilic surface: 70.114
 
 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.