MMsINC Database Search


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MMsINC code: MMs03656523

Type: Ionized
Formula: C₁₆H₁₃ClNO₃-

SMILES:

Clc1ccc(cc1\N=C\c1cc(C)c(O)c(c1)C)C(=O)[O-]

InChI:

InChI=1/C16H14ClNO3/c1-9-5-11(6-10(2)15(9)19)8-18-14-7-12(16(20)21)3-4-13(14)17/h3-8,19H,1-2H3,(H,20,21)/p-1/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9363 kcal/mol

Physical Properties
Molecular Weight: 302.737 g/mol	logS: -4.23275	SlogP: 2.77654	Reactive groups: 0

Topological Properties
Globularity: 0.0893795	Sterimol/B1: 2.34691	Sterimol/B2: 4.48521	Sterimol/B3: 5.10408
Sterimol/B4: 7.24498	Sterimol/L: 15.4532

Surface and Volume Properties
Accessible surface: 538.019	Positive charged surface: 260.049	Negative charged surface: 277.97	Volume: 273.875
Hydrophobic surface: 405.765	Hydrophilic surface: 132.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03656522
PUBCHEM-ZINC06281085