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MAYBRIDGE-ZINC04369817

 MMsINC code: MMs02172060
Type: Neutral
Formula: C19H26O2
SMILES:   OC1CCC2C3C(c4c(cc(O)cc4)CC3)C(CC12C)C
InChI:   InChI=1/C19H26O2/c1-11-10-19(2)16(7-8-17(19)21)15-5-3-12-9-13(20)4-6-14(12)18(11)15/h4,6,9,11,15-18,20-21H,3,5,7-8,10H2,1-2H3/t11-,15+,16-,17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -4.73361  SlogP: 3.85517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159587  Sterimol/B1: 2.25513  Sterimol/B2: 3.86131  Sterimol/B3: 3.97946
  Sterimol/B4: 7.39268  Sterimol/L: 14.1819 
 
 Surface and Volume Properties
  Accessible surface: 497.513  Positive charged surface: 361.313  Negative charged surface: 136.201  Volume: 293.75
  Hydrophobic surface: 373.147  Hydrophilic surface: 124.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.