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CHEMBLOCK-ZINC04653917

 MMsINC code: MMs00568166
Type: Neutral
Formula: C16H20O3
SMILES:   o1c(cc(C(O)=O)c1C)C1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C16H20O3/c1-8-13(16(17)18)7-14(19-8)15-11-3-9-2-10(5-11)6-12(15)4-9/h7,9-12,15H,2-6H2,1H3,(H,17,18)/t9-,10+,11-,12+,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.333 g/mol  logS: -5.28367  SlogP: 3.82592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139601  Sterimol/B1: 2.2601  Sterimol/B2: 3.62439  Sterimol/B3: 3.62469
  Sterimol/B4: 6.01965  Sterimol/L: 13.1042 
 
 Surface and Volume Properties
  Accessible surface: 466.766  Positive charged surface: 331.731  Negative charged surface: 135.035  Volume: 254.25
  Hydrophobic surface: 374.377  Hydrophilic surface: 92.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00568167
CHEMBLOCK-ZINC04653917