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CHEMDIV-ZINC05199778

MMsINC code: MMs00995109

Type: Ionized
Formula: C₁₉H₁₉N₂O₄-

SMILES:

O=C(NC(CC)C(=O)[O-])c1ccccc1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O4/c1-3-15(19(24)25)20-18(23)14-6-4-5-7-16(14)21-17(22)13-10-8-12(2)9-11-13/h4-11,15H,3H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2857 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 339.371 g/mol	logS: -4.76019	SlogP: 1.50562	Reactive groups: 0

Topological Properties
Globularity: 0.0698958	Sterimol/B1: 2.34295	Sterimol/B2: 3.13645	Sterimol/B3: 4.64641
Sterimol/B4: 9.4338	Sterimol/L: 15.4928

Surface and Volume Properties
Accessible surface: 598.986	Positive charged surface: 336.294	Negative charged surface: 262.692	Volume: 325.75
Hydrophobic surface: 447.757	Hydrophilic surface: 151.229

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00995108
CHEMDIV-ZINC05199778