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NCID-ZINC04792001

 MMsINC code: MMs02406352
Type: Neutral
Formula: C19H24O4
SMILES:   OC1CC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC2(C)C1=O
InChI:   InChI=1/C19H24O4/c1-18-6-5-11(20)7-10(18)3-4-12-13-8-14(21)17(23)19(13,2)9-15(22)16(12)18/h7,12-14,16,21H,3-6,8-9H2,1-2H3/t12-,13-,14+,16+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.397 g/mol  logS: -2.50988  SlogP: 2.2372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143075  Sterimol/B1: 1.99612  Sterimol/B2: 3.71308  Sterimol/B3: 4.90938
  Sterimol/B4: 5.40709  Sterimol/L: 14.2389 
 
 Surface and Volume Properties
  Accessible surface: 485.219  Positive charged surface: 304.944  Negative charged surface: 180.275  Volume: 298.375
  Hydrophobic surface: 309.205  Hydrophilic surface: 176.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.