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FDA-ZINC03831045

 MMsINC code: MMs01726939
Type: Neutral
Formula: C21H26O2
SMILES:   O(C)c1cc2CCC3C4CCC(O)(C#C)C4(CCC3c2cc1)C
InChI:   InChI=1/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.437 g/mol  logS: -5.54937  SlogP: 3.91558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967644  Sterimol/B1: 1.969  Sterimol/B2: 4.77384  Sterimol/B3: 5.11832
  Sterimol/B4: 5.81382  Sterimol/L: 16.2197 
 
 Surface and Volume Properties
  Accessible surface: 543.243  Positive charged surface: 378.457  Negative charged surface: 164.786  Volume: 322.25
  Hydrophobic surface: 477.599  Hydrophilic surface: 65.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.