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NCID-ZINC05608624

 MMsINC code: MMs02480352
Type: Neutral
Formula: C19H30O2
SMILES:   OC1CCC2C3C(C4CCC(=O)CC4(CC3)C)CCC12C
InChI:   InChI=1/C19H30O2/c1-18-9-7-14-13(15(18)4-3-12(20)11-18)8-10-19(2)16(14)5-6-17(19)21/h13-17,21H,3-11H2,1-2H3/t13-,14+,15-,16+,17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.447 g/mol  logS: -4.54661  SlogP: 3.9591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2046  Sterimol/B1: 2.33933  Sterimol/B2: 2.46544  Sterimol/B3: 5.5006
  Sterimol/B4: 5.5397  Sterimol/L: 13.1544 
 
 Surface and Volume Properties
  Accessible surface: 485.753  Positive charged surface: 354.028  Negative charged surface: 131.726  Volume: 303.375
  Hydrophobic surface: 371.943  Hydrophilic surface: 113.81
 
 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.