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IBS-ZINC00519857

 MMsINC code: MMs01744414
Type: Neutral
Formula: C19H24O3
SMILES:   O1CC2C(C(C1c1ccc(OC(=O)C)cc1)C(=CC2C)C)C
InChI:   InChI=1/C19H24O3/c1-11-9-12(2)18-13(3)17(11)10-21-19(18)15-5-7-16(8-6-15)22-14(4)20/h5-9,11,13,17-19H,10H2,1-4H3/t11-,13-,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.398 g/mol  logS: -3.93544  SlogP: 4.2432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111857  Sterimol/B1: 2.47763  Sterimol/B2: 2.91786  Sterimol/B3: 5.48436
  Sterimol/B4: 6.97304  Sterimol/L: 15.2888 
 
 Surface and Volume Properties
  Accessible surface: 532.795  Positive charged surface: 366.292  Negative charged surface: 166.503  Volume: 302.875
  Hydrophobic surface: 439.67  Hydrophilic surface: 93.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.