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FDA-ZINC00897074

 MMsINC code: MMs01725340
Type: Neutral
Formula: C18H22O3
SMILES:   O(C)c1cc2c(cc(cc2)C(C(C(O)=O)(C)C)CC)cc1
InChI:   InChI=1/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -4.65991  SlogP: 4.4528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102914  Sterimol/B1: 2.09799  Sterimol/B2: 3.5672  Sterimol/B3: 4.4695
  Sterimol/B4: 5.64916  Sterimol/L: 16.21 
 
 Surface and Volume Properties
  Accessible surface: 515.316  Positive charged surface: 335.566  Negative charged surface: 170.481  Volume: 290.25
  Hydrophobic surface: 388.845  Hydrophilic surface: 126.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01725341
FDA-ZINC00897074