MMsINC Database Search


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MMsINC code: MMs00503210

Type: Ionized
Formula: C₁₄H₉ClNO₄-

SMILES:

Clc1cc(\N=C\c2cc(ccc2O)C(=O)[O-])c(O)cc1

InChI:

InChI=1/C14H10ClNO4/c15-10-2-4-13(18)11(6-10)16-7-9-5-8(14(19)20)1-3-12(9)17/h1-7,17-18H,(H,19,20)/p-1/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5366 kcal/mol

Physical Properties
Molecular Weight: 290.682 g/mol	logS: -3.54986	SlogP: 1.8653	Reactive groups: 0

Topological Properties
Globularity: 0.0645672	Sterimol/B1: 3.38762	Sterimol/B2: 3.62125	Sterimol/B3: 3.62381
Sterimol/B4: 5.19305	Sterimol/L: 15.3093

Surface and Volume Properties
Accessible surface: 488.014	Positive charged surface: 204.423	Negative charged surface: 283.591	Volume: 246.25
Hydrophobic surface: 323.525	Hydrophilic surface: 164.489

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00503209
CHEMBLOCK-ZINC00226584