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MMsINC code: MMs01701462

Type: Ionized
Formula: C₁₈H₁₅N₂O₄-

SMILES:

O=C1N(c2ccccc2C)C(=O)CC1Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H16N2O4/c1-11-4-2-3-5-15(11)20-16(21)10-14(17(20)22)19-13-8-6-12(7-9-13)18(23)24/h2-9,14,19H,10H2,1H3,(H,23,24)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5083 kcal/mol

Physical Properties
Molecular Weight: 323.328 g/mol	logS: -3.88017	SlogP: 1.10252	Reactive groups: 0

Topological Properties
Globularity: 0.106106	Sterimol/B1: 2.47119	Sterimol/B2: 2.51924	Sterimol/B3: 5.72692
Sterimol/B4: 6.60411	Sterimol/L: 16.6394

Surface and Volume Properties
Accessible surface: 546.708	Positive charged surface: 279.207	Negative charged surface: 267.501	Volume: 299
Hydrophobic surface: 391.505	Hydrophilic surface: 155.203

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

MMs01701461
ENAMINE-ZINC06831770