MMsINC Database Search


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MMsINC code: MMs02335665

Type: Ionized
Formula: C₁₆H₁₃ClNO₃-

SMILES:

ClC(C(=O)NC(C(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14ClNO3/c17-13(11-7-3-1-4-8-11)15(19)18-14(16(20)21)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)/p-1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5118 kcal/mol

Physical Properties
Molecular Weight: 302.737 g/mol	logS: -4.32048	SlogP: 1.7649	Reactive groups: 0

Topological Properties
Globularity: 0.111829	Sterimol/B1: 3.28495	Sterimol/B2: 3.90786	Sterimol/B3: 5.13923
Sterimol/B4: 5.47052	Sterimol/L: 15.3298

Surface and Volume Properties
Accessible surface: 535.651	Positive charged surface: 232.252	Negative charged surface: 303.399	Volume: 276.875
Hydrophobic surface: 371.601	Hydrophilic surface: 164.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02335664
NCID-ZINC01707432