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PUBCHEM-ZINC06201699

 MMsINC code: MMs03609242
Type: Neutral
Formula: C18H23NO3
SMILES:   OC1CC2(C(C3C1c1c(cc(O)cc1)CC3)CC=C2NO)C
InChI:   InChI=1/C18H23NO3/c1-18-9-15(21)17-12-5-3-11(20)8-10(12)2-4-13(17)14(18)6-7-16(18)19-22/h3,5,7-8,13-15,17,19-22H,2,4,6,9H2,1H3/t13-,14+,15-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -2.30092  SlogP: 2.69167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942495  Sterimol/B1: 2.6008  Sterimol/B2: 2.68089  Sterimol/B3: 4.20932
  Sterimol/B4: 5.88655  Sterimol/L: 15.8252 
 
 Surface and Volume Properties
  Accessible surface: 504.771  Positive charged surface: 345.11  Negative charged surface: 159.661  Volume: 289.125
  Hydrophobic surface: 312.299  Hydrophilic surface: 192.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.