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NCID-ZINC04416452

 MMsINC code: MMs02386250
Type: Neutral
Formula: C19H28O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(O)C3)C
InChI:   InChI=1/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13+,14+,16+,17+,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.43 g/mol  logS: -3.12581  SlogP: 2.85  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.238769  Sterimol/B1: 2.51408  Sterimol/B2: 3.51731  Sterimol/B3: 4.90803
  Sterimol/B4: 6.28925  Sterimol/L: 12.3031 
 
 Surface and Volume Properties
  Accessible surface: 486.374  Positive charged surface: 351.388  Negative charged surface: 134.986  Volume: 301.875
  Hydrophobic surface: 335.144  Hydrophilic surface: 151.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.