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IBS-ZINC06754672

 MMsINC code: MMs01967441
Type: Ionized
Formula: C19H20NO4+
SMILES:   O1CCCC1C[NH2+]Cc1c2OC(=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/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.372 g/mol  logS: -4.74074  SlogP: 2.1006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483664  Sterimol/B1: 3.5567  Sterimol/B2: 4.27826  Sterimol/B3: 4.99648
  Sterimol/B4: 5.35744  Sterimol/L: 17.6647 
 
 Surface and Volume Properties
  Accessible surface: 579.165  Positive charged surface: 395.843  Negative charged surface: 171.384  Volume: 311.5
  Hydrophobic surface: 468.089  Hydrophilic surface: 111.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01967440
IBS-ZINC06754672