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PUBCHEM-ZINC05966338

 MMsINC code: MMs03466130
Type: Neutral
Formula: C17H17NO4
SMILES:   O1C2C(C3N(CCC3=CC2)C)c2c(cc3OCOc3c2)C1=O
InChI:   InChI=1/C17H17NO4/c1-18-5-4-9-2-3-12-15(16(9)18)10-6-13-14(21-8-20-13)7-11(10)17(19)22-12/h2,6-7,12,15-16H,3-5,8H2,1H3/t12-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -2.25496  SlogP: 2.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170557  Sterimol/B1: 2.45312  Sterimol/B2: 3.34386  Sterimol/B3: 4.29135
  Sterimol/B4: 6.92056  Sterimol/L: 13.5624 
 
 Surface and Volume Properties
  Accessible surface: 470.153  Positive charged surface: 344.325  Negative charged surface: 125.828  Volume: 268.75
  Hydrophobic surface: 345.139  Hydrophilic surface: 125.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03466131
PUBCHEM-ZINC05966338