MMsINC Database Search


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MMsINC code: MMs03070454

Type: Ionized
Formula: C₁₆H₁₁ClNO₂-

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cccc2)c1CC(=O)[O-]

InChI:

InChI=1/C16H12ClNO2/c17-11-7-5-10(6-8-11)16-13(9-15(19)20)12-3-1-2-4-14(12)18-16/h1-8,18H,9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1208 kcal/mol

Physical Properties
Molecular Weight: 284.722 g/mol	logS: -5.09557	SlogP: 2.78067	Reactive groups: 0

Topological Properties
Globularity: 0.0968452	Sterimol/B1: 3.33126	Sterimol/B2: 4.08339	Sterimol/B3: 4.49861
Sterimol/B4: 5.5189	Sterimol/L: 15.1333

Surface and Volume Properties
Accessible surface: 491.498	Positive charged surface: 214.722	Negative charged surface: 271.875	Volume: 259.625
Hydrophobic surface: 391.707	Hydrophilic surface: 99.791

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

MMs03070453
PUBCHEM-ZINC03752810