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PUBCHEM-ZINC02980754

MMsINC code: MMs02973070

Type: Ionized
Formula: C₂₄H₁₇N₂O₄-

SMILES:

Oc1c(c2c(cc1C(=O)[O-])cccc2)C(NC(=O)c1cccnc1)c1ccccc1

InChI:

InChI=1/C24H18N2O4/c27-22-19(24(29)30)13-16-9-4-5-11-18(16)20(22)21(15-7-2-1-3-8-15)26-23(28)17-10-6-12-25-14-17/h1-14,21,27H,(H,26,28)(H,29,30)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9574 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.41 g/mol	logS: -5.55445	SlogP: 2.9188	Reactive groups: 0

Topological Properties
Globularity: 0.192759	Sterimol/B1: 2.59051	Sterimol/B2: 3.11882	Sterimol/B3: 6.1776
Sterimol/B4: 10.5022	Sterimol/L: 16.0929

Surface and Volume Properties
Accessible surface: 635.143	Positive charged surface: 335.048	Negative charged surface: 291.472	Volume: 370.125
Hydrophobic surface: 498.828	Hydrophilic surface: 136.315

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02973069
PUBCHEM-ZINC02980754