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AURORAFEINCHEMIE-ZINC04222668

 MMsINC code: MMs00468951
Type: Neutral
Formula: C21H29NO5
SMILES:   O1CCN(CC1)C(=O)C(C)C1Cc2c(CC1)c(cc(OCC(O)=O)c2C)C
InChI:   InChI=1/C21H29NO5/c1-13-10-19(27-12-20(23)24)15(3)18-11-16(4-5-17(13)18)14(2)21(25)22-6-8-26-9-7-22/h10,14,16H,4-9,11-12H2,1-3H3,(H,23,24)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.465 g/mol  logS: -3.94459  SlogP: 2.36658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424181  Sterimol/B1: 2.09454  Sterimol/B2: 3.09468  Sterimol/B3: 3.70825
  Sterimol/B4: 8.59869  Sterimol/L: 18.0989 
 
 Surface and Volume Properties
  Accessible surface: 641.276  Positive charged surface: 465.108  Negative charged surface: 176.169  Volume: 365.875
  Hydrophobic surface: 488.428  Hydrophilic surface: 152.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00468952
AURORAFEINCHEMIE-ZINC04222668