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PUBCHEM-ZINC06200188

 MMsINC code: MMs03607612
Type: Neutral
Formula: C20H25NO4
SMILES:   Oc1cc2CCC3C4CC\C(=N\OCC(O)=O)\C4(CCC3c2cc1)C
InChI:   InChI=1/C20H25NO4/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)21-25-11-19(23)24/h3,5,10,15-17,22H,2,4,6-9,11H2,1H3,(H,23,24)/b21-18-/t15-,16+,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -4.33597  SlogP: 3.70547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777517  Sterimol/B1: 2.10842  Sterimol/B2: 3.74794  Sterimol/B3: 4.95536
  Sterimol/B4: 6.76913  Sterimol/L: 16.4859 
 
 Surface and Volume Properties
  Accessible surface: 572.631  Positive charged surface: 396.809  Negative charged surface: 175.822  Volume: 329.25
  Hydrophobic surface: 395.967  Hydrophilic surface: 176.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03607613
PUBCHEM-ZINC06200188