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NCID-ZINC05004945

 MMsINC code: MMs02427180
Type: Neutral
Formula: C18H21NO3
SMILES:   OC1/C(=N\O)/CC2C=3C(CCC12C)c1c(cc(O)cc1)CC=3
InChI:   InChI=1/C18H21NO3/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19-22)17(18)21/h3-5,8,13,15,17,20-22H,2,6-7,9H2,1H3/b19-16+/t13-,15-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -3.1339  SlogP: 2.96937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105344  Sterimol/B1: 2.10551  Sterimol/B2: 3.5274  Sterimol/B3: 4.5836
  Sterimol/B4: 5.36764  Sterimol/L: 15.0895 
 
 Surface and Volume Properties
  Accessible surface: 507.466  Positive charged surface: 342.507  Negative charged surface: 164.959  Volume: 283.625
  Hydrophobic surface: 309.711  Hydrophilic surface: 197.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.