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NCID-ZINC05811293

 MMsINC code: MMs02500721
Type: Neutral
Formula: C21H30O2
SMILES:   O1C23C(CCC(C)C2(Cc2cc(O)ccc12)C)C(CCC3)(C)C
InChI:   InChI=1/C21H30O2/c1-14-6-9-18-19(2,3)10-5-11-21(18)20(14,4)13-15-12-16(22)7-8-17(15)23-21/h7-8,12,14,18,22H,5-6,9-11,13H2,1-4H3/t14-,18+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -5.49424  SlogP: 5.32837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210727  Sterimol/B1: 2.2539  Sterimol/B2: 3.83033  Sterimol/B3: 4.27429
  Sterimol/B4: 8.80112  Sterimol/L: 13.5755 
 
 Surface and Volume Properties
  Accessible surface: 512.634  Positive charged surface: 354.525  Negative charged surface: 158.109  Volume: 326.25
  Hydrophobic surface: 402.102  Hydrophilic surface: 110.532
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.