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NCID-ZINC01622958

 MMsINC code: MMs02270505
Type: Neutral
Formula: C26H26O3
SMILES:   OC(=O)c1c2CC3(Cc4c(C3)cc3c(CCC3)c4C(=O)C)Cc2cc2c1CCC2
InChI:   InChI=1/C26H26O3/c1-14(27)23-19-6-2-4-15(19)8-17-10-26(12-21(17)23)11-18-9-16-5-3-7-20(16)24(25(28)29)22(18)13-26/h8-9H,2-7,10-13H2,1H3,(H,28,29)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.491 g/mol  logS: -8.13887  SlogP: 4.44836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868731  Sterimol/B1: 2.25161  Sterimol/B2: 3.42085  Sterimol/B3: 5.77838
  Sterimol/B4: 7.63505  Sterimol/L: 18.2013 
 
 Surface and Volume Properties
  Accessible surface: 657.1  Positive charged surface: 431.964  Negative charged surface: 225.136  Volume: 382.125
  Hydrophobic surface: 543.428  Hydrophilic surface: 113.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02270506
NCID-ZINC01622958