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CHEMBRIDGE-ZINC00206676

 MMsINC code: MMs00595645
Type: Neutral
Formula: C18H17NO5
SMILES:   O1C2C3C(C1(C=C2)C)C(=O)N(C3=O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C18H17NO5/c1-3-23-17(22)10-4-6-11(7-5-10)19-15(20)13-12-8-9-18(2,24-12)14(13)16(19)21/h4-9,12-14H,3H2,1-2H3/t12-,13-,14+,18+/m1/s1

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Potential Energy
Epot(MMFF94)=84.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.336 g/mol  logS: -3.51238  SlogP: 1.6962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410703  Sterimol/B1: 2.995  Sterimol/B2: 3.31178  Sterimol/B3: 4.0375
  Sterimol/B4: 4.85435  Sterimol/L: 18.1243 
 
 Surface and Volume Properties
  Accessible surface: 559.151  Positive charged surface: 344.221  Negative charged surface: 214.929  Volume: 299.75
  Hydrophobic surface: 370.186  Hydrophilic surface: 188.965
 
 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.