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MAYBRIDGE-ZINC01041138

 MMsINC code: MMs02154124
Type: Neutral
Formula: C18H22O3
SMILES:   OC1CCC2C3C(c4c(cc(O)cc4)CC3)C(=O)CC12C
InChI:   InChI=1/C18H22O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-14,16-17,19,21H,2,4,6-7,9H2,1H3/t13-,14+,16+,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -3.08777  SlogP: 2.78817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130523  Sterimol/B1: 2.87965  Sterimol/B2: 2.96456  Sterimol/B3: 4.78482
  Sterimol/B4: 5.4831  Sterimol/L: 13.732 
 
 Surface and Volume Properties
  Accessible surface: 473.508  Positive charged surface: 332.078  Negative charged surface: 141.43  Volume: 278.125
  Hydrophobic surface: 351.637  Hydrophilic surface: 121.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.