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NCID-ZINC01858750

 MMsINC code: MMs02372908
Type: Neutral
Formula: C21H28O2
SMILES:   Oc1ccc(O)cc1C1C2=C(CCC(C)C1=C)C(CCC2)(C)C
InChI:   InChI=1/C21H28O2/c1-13-7-9-18-16(6-5-11-21(18,3)4)20(14(13)2)17-12-15(22)8-10-19(17)23/h8,10,12-13,20,22-23H,2,5-7,9,11H2,1,3-4H3/t13-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=297.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -6.08532  SlogP: 5.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291004  Sterimol/B1: 3.0049  Sterimol/B2: 4.02137  Sterimol/B3: 5.38851
  Sterimol/B4: 6.5207  Sterimol/L: 12.9708 
 
 Surface and Volume Properties
  Accessible surface: 508.001  Positive charged surface: 350.636  Negative charged surface: 157.365  Volume: 318.5
  Hydrophobic surface: 383.864  Hydrophilic surface: 124.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.