MMsINC Database Search


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MMsINC code: MMs01753846

Type: Ionized
Formula: C₁₇H₁₀NO₅-

SMILES:

O=C1N(C)C(=O)c2c1cc(cc2)C(=O)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H11NO5/c1-18-15(20)12-7-6-11(8-13(12)16(18)21)14(19)9-2-4-10(5-3-9)17(22)23/h2-8H,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6269 kcal/mol

Physical Properties
Molecular Weight: 308.269 g/mol	logS: -4.23739	SlogP: 0.5069	Reactive groups: 0

Topological Properties
Globularity: 0.0577505	Sterimol/B1: 2.72131	Sterimol/B2: 2.89325	Sterimol/B3: 3.49145
Sterimol/B4: 6.49389	Sterimol/L: 16.2589

Surface and Volume Properties
Accessible surface: 511.982	Positive charged surface: 256.951	Negative charged surface: 255.031	Volume: 268.75
Hydrophobic surface: 303.797	Hydrophilic surface: 208.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01753845
IBS-ZINC00550212