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PUBCHEM-ZINC05596544

 MMsINC code: MMs03318447
Type: Neutral
Formula: C17H21NO5
SMILES:   O1c2c(OC1)cccc2C1N(CCCC)C(=O)CCC1C(O)=O
InChI:   InChI=1/C17H21NO5/c1-2-3-9-18-14(19)8-7-12(17(20)21)15(18)11-5-4-6-13-16(11)23-10-22-13/h4-6,12,15H,2-3,7-10H2,1H3,(H,20,21)/t12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.357 g/mol  logS: -2.40917  SlogP: 2.6752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361644  Sterimol/B1: 4.0226  Sterimol/B2: 5.18973  Sterimol/B3: 5.19113
  Sterimol/B4: 5.44023  Sterimol/L: 13.3627 
 
 Surface and Volume Properties
  Accessible surface: 511.426  Positive charged surface: 357.237  Negative charged surface: 154.189  Volume: 294.75
  Hydrophobic surface: 352.292  Hydrophilic surface: 159.134
 
 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


MMs03318448
PUBCHEM-ZINC05596544