MMsINC Database Search


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MMsINC code: MMs03069096

Type: Ionized
Formula: C₁₀H₇ClNO₂-

SMILES:

Clc1cc(cc2c1[nH]c(c2)C(=O)[O-])C

InChI:

InChI=1/C10H8ClNO2/c1-5-2-6-4-8(10(13)14)12-9(6)7(11)3-5/h2-4,12H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5993 kcal/mol

Physical Properties
Molecular Weight: 208.624 g/mol	logS: -3.26576	SlogP: 1.49322	Reactive groups: 0

Topological Properties
Globularity: 0.010397	Sterimol/B1: 2.12705	Sterimol/B2: 2.52073	Sterimol/B3: 3.16136
Sterimol/B4: 6.08819	Sterimol/L: 12.0879

Surface and Volume Properties
Accessible surface: 385.261	Positive charged surface: 152.212	Negative charged surface: 227.301	Volume: 179.125
Hydrophobic surface: 269.67	Hydrophilic surface: 115.591

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

search links for this molecule:

Parent related molecule:

MMs03069095
PUBCHEM-ZINC03748651