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IBS-ZINC00488362

 MMsINC code: MMs01737414
Type: Neutral
Formula: C19H22O3
SMILES:   O(C(C)C)c1ccc(cc1)C(Cc1ccccc1)CC(O)=O
InChI:   InChI=1/C19H22O3/c1-14(2)22-18-10-8-16(9-11-18)17(13-19(20)21)12-15-6-4-3-5-7-15/h3-11,14,17H,12-13H2,1-2H3,(H,20,21)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.382 g/mol  logS: -4.01985  SlogP: 4.27477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813793  Sterimol/B1: 2.43002  Sterimol/B2: 4.45512  Sterimol/B3: 5.16875
  Sterimol/B4: 5.17582  Sterimol/L: 17.1836 
 
 Surface and Volume Properties
  Accessible surface: 563.486  Positive charged surface: 351.733  Negative charged surface: 211.753  Volume: 306
  Hydrophobic surface: 432.195  Hydrophilic surface: 131.291
 
 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


MMs01737415
IBS-ZINC00488362