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MMsINC code: MMs02652696

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O(C)c1cc2c(nc(cc2Nc2ccccc2C(=O)[O-])C)cc1

InChI:

InChI=1/C18H16N2O3/c1-11-9-17(14-10-12(23-2)7-8-16(14)19-11)20-15-6-4-3-5-13(15)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3611 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -4.18736	SlogP: 2.65892	Reactive groups: 0

Topological Properties
Globularity: 0.0905676	Sterimol/B1: 2.27966	Sterimol/B2: 3.20907	Sterimol/B3: 4.74676
Sterimol/B4: 8.84702	Sterimol/L: 15.0056

Surface and Volume Properties
Accessible surface: 538.739	Positive charged surface: 320.33	Negative charged surface: 215.075	Volume: 294
Hydrophobic surface: 440.212	Hydrophilic surface: 98.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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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Parent related molecule:

MMs02652695
PUBCHEM-ZINC00313942