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IBS-ZINC06754674

 MMsINC code: MMs01967442
Type: Neutral
Formula: C19H19NO4
SMILES:   O1CCCC1CNCc1c2OC(=O)c3c(-c2ccc1O)cccc3
InChI:   InChI=1/C19H19NO4/c21-17-8-7-14-13-5-1-2-6-15(13)19(22)24-18(14)16(17)11-20-10-12-4-3-9-23-12/h1-2,5-8,12,20-21H,3-4,9-11H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -4.76513  SlogP: 3.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052866  Sterimol/B1: 3.31837  Sterimol/B2: 4.16866  Sterimol/B3: 4.33586
  Sterimol/B4: 6.12326  Sterimol/L: 17.2236 
 
 Surface and Volume Properties
  Accessible surface: 577.355  Positive charged surface: 376.263  Negative charged surface: 190.4  Volume: 310.75
  Hydrophobic surface: 462.702  Hydrophilic surface: 114.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01967443
IBS-ZINC06754674