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AURORAFEINCHEMIE-ZINC03982457

 MMsINC code: MMs00459715
Type: Neutral
Formula: C17H21NO4
SMILES:   O1C2C3N(C(CC(OC(=O)C(CO)c4ccccc4)C3)C12)C
InChI:   InChI=1/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -2.39069  SlogP: 0.9181  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124509  Sterimol/B1: 3.29004  Sterimol/B2: 3.86977  Sterimol/B3: 4.40048
  Sterimol/B4: 4.4799  Sterimol/L: 15.5406 
 
 Surface and Volume Properties
  Accessible surface: 503.287  Positive charged surface: 356.386  Negative charged surface: 146.9  Volume: 286.75
  Hydrophobic surface: 437.418  Hydrophilic surface: 65.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00459716
AURORAFEINCHEMIE-ZINC03982457