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MDPI-ZINC03843645

 MMsINC code: MMs02177046
Type: Neutral
Formula: C20H30O3
SMILES:   OC1CC2=CCC3C4CCC(C(O)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C20H30O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h3,13-17,21H,4-11H2,1-2H3,(H,22,23)/t13-,14+,15-,16-,17+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -4.82539  SlogP: 4.0109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137173  Sterimol/B1: 2.38444  Sterimol/B2: 3.88528  Sterimol/B3: 4.54597
  Sterimol/B4: 5.16152  Sterimol/L: 15.3665 
 
 Surface and Volume Properties
  Accessible surface: 505.083  Positive charged surface: 372.61  Negative charged surface: 132.474  Volume: 320.125
  Hydrophobic surface: 348.155  Hydrophilic surface: 156.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs02177047
MDPI-ZINC03843645