MMsINC Database Search


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MMsINC code: MMs00199223

Type: Ionized
Formula: C₁₁H₇ClNO₃-

SMILES:

Clc1cc2N(C=C(C(=O)[O-])C(=O)c2cc1)C

InChI:

InChI=1/C11H8ClNO3/c1-13-5-8(11(15)16)10(14)7-3-2-6(12)4-9(7)13/h2-5H,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4007 kcal/mol

Physical Properties
Molecular Weight: 236.634 g/mol	logS: -3.03878	SlogP: 0.6063	Reactive groups: 1

Topological Properties
Globularity: 0.0266077	Sterimol/B1: 2.02062	Sterimol/B2: 2.68017	Sterimol/B3: 2.80745
Sterimol/B4: 7.21884	Sterimol/L: 12.7401

Surface and Volume Properties
Accessible surface: 405.614	Positive charged surface: 174.908	Negative charged surface: 230.705	Volume: 197.875
Hydrophobic surface: 275.383	Hydrophilic surface: 130.231

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00199222
ASINEX-ZINC00864968