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PUBCHEM-ZINC00005871

 MMsINC code: MMs02626136
Type: Neutral
Formula: C20H25NO4
SMILES:   O(c1cc(ccc1OC)C1(CCC(CC1)C(O)=O)C#N)C1CCCC1
InChI:   InChI=1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -3.31132  SlogP: 4.05278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122816  Sterimol/B1: 2.07318  Sterimol/B2: 4.32857  Sterimol/B3: 4.92887
  Sterimol/B4: 9.71891  Sterimol/L: 14.1491 
 
 Surface and Volume Properties
  Accessible surface: 598.282  Positive charged surface: 416.563  Negative charged surface: 181.719  Volume: 335
  Hydrophobic surface: 460.79  Hydrophilic surface: 137.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02626137
PUBCHEM-ZINC00005871