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MDPI-ZINC03844098

 MMsINC code: MMs02177319
Type: Neutral
Formula: C20H29NO
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(CC(CC1)C#N)CC3)C
InChI:   InChI=1/C20H29NO/c1-19-9-7-13(12-21)11-14(19)3-4-15-16-5-6-18(22)20(16,2)10-8-17(15)19/h13-17H,3-11H2,1-2H3/t13-,14+,15+,16-,17+,19+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=106.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.458 g/mol  logS: -5.5099  SlogP: 4.73798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183098  Sterimol/B1: 1.969  Sterimol/B2: 3.94667  Sterimol/B3: 4.82734
  Sterimol/B4: 7.0235  Sterimol/L: 13.5115 
 
 Surface and Volume Properties
  Accessible surface: 505.842  Positive charged surface: 343.713  Negative charged surface: 162.129  Volume: 314.25
  Hydrophobic surface: 370.881  Hydrophilic surface: 134.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.