MMsINC Database Search


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MMsINC code: MMs03479349

Type: Ionized
Formula: C₁₁H₇ClNO₃-

SMILES:

Clc1c2c(NC=C(C(=O)[O-])C2=O)c(cc1)C

InChI:

InChI=1/C11H8ClNO3/c1-5-2-3-7(12)8-9(5)13-4-6(10(8)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2902 kcal/mol

Physical Properties
Molecular Weight: 236.634 g/mol	logS: -3.0683	SlogP: 0.89042	Reactive groups: 1

Topological Properties
Globularity: 0.0250258	Sterimol/B1: 2.0563	Sterimol/B2: 2.67166	Sterimol/B3: 2.85237
Sterimol/B4: 7.62027	Sterimol/L: 11.5393

Surface and Volume Properties
Accessible surface: 399.069	Positive charged surface: 162.791	Negative charged surface: 236.278	Volume: 198.375
Hydrophobic surface: 263.356	Hydrophilic surface: 135.713

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:

MMs03479348
PUBCHEM-ZINC05988385