MMsINC Database Search


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MMsINC code: MMs02336911

Type: Neutral
Formula: C₁₉H₁₄NO₄+

SMILES:

O1c2c3c(cc-4[n+](CCc5c-4cc4OCOc4c5)c3)ccc2OC1

InChI:

InChI=1/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7329 kcal/mol

Physical Properties
Molecular Weight: 320.324 g/mol	logS: -4.36349	SlogP: 3.07417	Reactive groups: 0

Topological Properties
Globularity: 0.0178881	Sterimol/B1: 2.42749	Sterimol/B2: 2.81154	Sterimol/B3: 3.13755
Sterimol/B4: 7.16212	Sterimol/L: 16.5933

Surface and Volume Properties
Accessible surface: 518.941	Positive charged surface: 359.697	Negative charged surface: 144.809	Volume: 285.125
Hydrophobic surface: 384.109	Hydrophilic surface: 134.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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: no related molecules available.