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MDPI-ZINC03849821

 MMsINC code: MMs02182536
Type: Neutral
Formula: C21H34O2
SMILES:   OC1(CC2CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C)CC
InChI:   InChI=1/C21H34O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h14-17,23H,4-13H2,1-3H3/t14-,15-,16+,17-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -5.07559  SlogP: 4.7393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203916  Sterimol/B1: 2.5604  Sterimol/B2: 3.37781  Sterimol/B3: 5.49509
  Sterimol/B4: 5.91734  Sterimol/L: 14.5312 
 
 Surface and Volume Properties
  Accessible surface: 522.875  Positive charged surface: 370.272  Negative charged surface: 152.603  Volume: 336.375
  Hydrophobic surface: 400.711  Hydrophilic surface: 122.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.