MMsINC Database Search


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MMsINC code: MMs02331690

Type: Ionized
Formula: C₁₃H₉ClNO₃-

SMILES:

Clc1cc(Nc2ccc(O)cc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C13H10ClNO3/c14-8-1-6-11(13(17)18)12(7-8)15-9-2-4-10(16)5-3-9/h1-7,15-16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.736 kcal/mol

Physical Properties
Molecular Weight: 262.672 g/mol	logS: -3.60739	SlogP: 2.1527	Reactive groups: 0

Topological Properties
Globularity: 0.0259526	Sterimol/B1: 2.32967	Sterimol/B2: 3.12025	Sterimol/B3: 3.32487
Sterimol/B4: 7.02595	Sterimol/L: 13.3628

Surface and Volume Properties
Accessible surface: 456.481	Positive charged surface: 192.154	Negative charged surface: 264.327	Volume: 227.25
Hydrophobic surface: 326.748	Hydrophilic surface: 129.733

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02331689
NCID-ZINC01702344