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NCID-ZINC04962950

 MMsINC code: MMs02419562
Type: Neutral
Formula: C20H30O2
SMILES:   OC(=O)C1(C2CC=C3C(CCC(C3)(C=C)C)C2(CCC1)C)C
InChI:   InChI=1/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16-,18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -5.91949  SlogP: 5.2062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168821  Sterimol/B1: 2.919  Sterimol/B2: 3.09262  Sterimol/B3: 4.64314
  Sterimol/B4: 5.71344  Sterimol/L: 13.811 
 
 Surface and Volume Properties
  Accessible surface: 513.103  Positive charged surface: 349.234  Negative charged surface: 163.869  Volume: 315.75
  Hydrophobic surface: 344.765  Hydrophilic surface: 168.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02419563
NCID-ZINC04962950