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ALFAAESAR-ZINC03978741

 MMsINC code: MMs00024474
Type: Neutral
Formula: C20H30O2
SMILES:   OC(=O)C1(C2CC=C3C(CCC(=C3)C(C)C)C2(CCC1)C)C
InChI:   InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -5.56265  SlogP: 5.2062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227536  Sterimol/B1: 2.78434  Sterimol/B2: 3.39681  Sterimol/B3: 5.44989
  Sterimol/B4: 6.15971  Sterimol/L: 14.2074 
 
 Surface and Volume Properties
  Accessible surface: 520.694  Positive charged surface: 369.118  Negative charged surface: 151.576  Volume: 319.5
  Hydrophobic surface: 369.682  Hydrophilic surface: 151.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00024475
ALFAAESAR-ZINC03978741