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ACROSORGANICS-ZINC03875484

 MMsINC code: MMs00016236
Type: Neutral
Formula: C20H29FO3
SMILES:   FC12C(C3CCC(O)(C)C3(CC1O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.447 g/mol  logS: -2.75363  SlogP: 3.7521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163998  Sterimol/B1: 2.0516  Sterimol/B2: 3.47943  Sterimol/B3: 5.26151
  Sterimol/B4: 5.38592  Sterimol/L: 14.1278 
 
 Surface and Volume Properties
  Accessible surface: 502.506  Positive charged surface: 343.842  Negative charged surface: 158.664  Volume: 319.875
  Hydrophobic surface: 347.487  Hydrophilic surface: 155.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.