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NCID-ZINC01691183

 MMsINC code: MMs02323324
Type: Neutral
Formula: C18H20O3
SMILES:   O(C)c1cc2c(cc(cc2)C2CCCC2(C(O)=O)C)cc1
InChI:   InChI=1/C18H20O3/c1-18(17(19)20)9-3-4-16(18)14-6-5-13-11-15(21-2)8-7-12(13)10-14/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,19,20)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -4.55787  SlogP: 4.2068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970273  Sterimol/B1: 2.18722  Sterimol/B2: 3.49105  Sterimol/B3: 4.77597
  Sterimol/B4: 6.16971  Sterimol/L: 15.4488 
 
 Surface and Volume Properties
  Accessible surface: 502.792  Positive charged surface: 341.294  Negative charged surface: 154.958  Volume: 282.25
  Hydrophobic surface: 417.025  Hydrophilic surface: 85.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02323325
NCID-ZINC01691183