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NCID-ZINC05550878

 MMsINC code: MMs02474137
Type: Neutral
Formula: C19H17NO4
SMILES:   Oc1c2c(NC(CC2C)C)c(O)c2c1C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C19H17NO4/c1-8-7-9(2)20-15-12(8)18(23)13-14(19(15)24)17(22)11-6-4-3-5-10(11)16(13)21/h3-6,8-9,20,23-24H,7H2,1-2H3/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=138.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -4.18563  SlogP: 3.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247601  Sterimol/B1: 2.1851  Sterimol/B2: 2.4749  Sterimol/B3: 3.59551
  Sterimol/B4: 7.28062  Sterimol/L: 15.7627 
 
 Surface and Volume Properties
  Accessible surface: 514.005  Positive charged surface: 336.746  Negative charged surface: 177.259  Volume: 293
  Hydrophobic surface: 337.796  Hydrophilic surface: 176.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.