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SPECS-ZINC04088201

 MMsINC code: MMs03936682
Type: Neutral
Formula: C21H30O3
SMILES:   O(C(=O)C(C(O)c1ccc(cc1)C)=C)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C21H30O3/c1-13(2)18-11-8-15(4)12-19(18)24-21(23)16(5)20(22)17-9-6-14(3)7-10-17/h6-7,9-10,13,15,18-20,22H,5,8,11-12H2,1-4H3/t15-,18+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -5.76238  SlogP: 4.68412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152932  Sterimol/B1: 2.64033  Sterimol/B2: 3.02468  Sterimol/B3: 4.79872
  Sterimol/B4: 8.45347  Sterimol/L: 14.6954 
 
 Surface and Volume Properties
  Accessible surface: 566.91  Positive charged surface: 353.4  Negative charged surface: 213.51  Volume: 352.5
  Hydrophobic surface: 427.162  Hydrophilic surface: 139.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.