MMsINC Database Search


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MMsINC code: MMs00837407

Type: Ionized
Formula: C₁₆H₁₂Cl₂NO₃-

SMILES:

Clc1cc(C(=O)Nc2cc(C)c(cc2)C)c(cc1Cl)C(=O)[O-]

InChI:

InChI=1/C16H13Cl2NO3/c1-8-3-4-10(5-9(8)2)19-15(20)11-6-13(17)14(18)7-12(11)16(21)22/h3-7H,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1783 kcal/mol

Physical Properties
Molecular Weight: 337.182 g/mol	logS: -6.00114	SlogP: 3.22604	Reactive groups: 0

Topological Properties
Globularity: 0.0159091	Sterimol/B1: 2.86653	Sterimol/B2: 3.08054	Sterimol/B3: 3.67998
Sterimol/B4: 5.55914	Sterimol/L: 16.5794

Surface and Volume Properties
Accessible surface: 538.176	Positive charged surface: 215.837	Negative charged surface: 322.339	Volume: 288.5
Hydrophobic surface: 439.87	Hydrophilic surface: 98.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00837406
CHEMDIV-ZINC00191340