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PUBCHEM-ZINC01064782

 MMsINC code: MMs02763161
Type: Neutral
Formula: C18H21NO3
SMILES:   o1nc2c(C(C(C(=O)C)C(O)(C2)C)c2ccc(cc2)C)c1C
InChI:   InChI=1/C18H21NO3/c1-10-5-7-13(8-6-10)16-15-12(3)22-19-14(15)9-18(4,21)17(16)11(2)20/h5-8,16-17,21H,9H2,1-4H3/t16-,17+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=89.9293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -3.05268  SlogP: 2.93561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153346  Sterimol/B1: 3.22932  Sterimol/B2: 4.07064  Sterimol/B3: 4.42169
  Sterimol/B4: 6.80321  Sterimol/L: 13.4523 
 
 Surface and Volume Properties
  Accessible surface: 512.587  Positive charged surface: 309.453  Negative charged surface: 203.134  Volume: 291.75
  Hydrophobic surface: 415.751  Hydrophilic surface: 96.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.