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NCID-ZINC04759231

 MMsINC code: MMs02401259
Type: Neutral
Formula: C21H30O4
SMILES:   OC1CC2(C3C(C4CCC(C(=O)CO)C4(CC3)C)CCC2=CC1=O)C
InChI:   InChI=1/C21H30O4/c1-20-8-7-15-13(14(20)5-6-16(20)19(25)11-22)4-3-12-9-17(23)18(24)10-21(12,15)2/h9,13-16,18,22,24H,3-8,10-11H2,1-2H3/t13-,14+,15+,16-,18-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -5.40779  SlogP: 2.6667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150079  Sterimol/B1: 2.60248  Sterimol/B2: 4.33955  Sterimol/B3: 4.90182
  Sterimol/B4: 5.57506  Sterimol/L: 15.0196 
 
 Surface and Volume Properties
  Accessible surface: 540.393  Positive charged surface: 373.949  Negative charged surface: 166.444  Volume: 337.125
  Hydrophobic surface: 351.387  Hydrophilic surface: 189.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.