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AURORAFEINCHEMIE-ZINC03843910

 MMsINC code: MMs00456819
Type: Neutral
Formula: C19H26O2
SMILES:   O=C1CC=C2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C
InChI:   InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h5,12,14,16H,3-4,6-11H2,1-2H3/t12-,14-,16-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -4.35826  SlogP: 4.0874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190335  Sterimol/B1: 2.31158  Sterimol/B2: 2.95679  Sterimol/B3: 4.56708
  Sterimol/B4: 6.26675  Sterimol/L: 13.4419 
 
 Surface and Volume Properties
  Accessible surface: 469.973  Positive charged surface: 319.234  Negative charged surface: 150.738  Volume: 290
  Hydrophobic surface: 350.734  Hydrophilic surface: 119.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.