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NCID-ZINC04706324

 MMsINC code: MMs02394951
Type: Neutral
Formula: C21H28O3
SMILES:   OC1C2C(C3CC\C(=C/CO)\C3(C1)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C21H28O3/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h7-9,11,16-19,22,24H,3-6,10,12H2,1-2H3/b13-8+/t16-,17+,18-,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -4.3576  SlogP: 3.1838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144043  Sterimol/B1: 2.22683  Sterimol/B2: 4.18872  Sterimol/B3: 4.48644
  Sterimol/B4: 5.71148  Sterimol/L: 15.9791 
 
 Surface and Volume Properties
  Accessible surface: 535.522  Positive charged surface: 372.391  Negative charged surface: 163.131  Volume: 329.5
  Hydrophobic surface: 347.619  Hydrophilic surface: 187.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.