MMsINC Database Search


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MMsINC code: MMs03072231

Type: Ionized
Formula: C₁₇H₁₀Cl₂NO₂-

SMILES:

Clc1c2c(nc(cc2C(=O)[O-])-c2ccc(Cl)cc2)c(cc1)C

InChI:

InChI=1/C17H11Cl2NO2/c1-9-2-7-13(19)15-12(17(21)22)8-14(20-16(9)15)10-3-5-11(18)6-4-10/h2-8H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.821 kcal/mol

Physical Properties
Molecular Weight: 331.178 g/mol	logS: -6.2275	SlogP: 3.88052	Reactive groups: 0

Topological Properties
Globularity: 0.0321553	Sterimol/B1: 2.29655	Sterimol/B2: 2.39818	Sterimol/B3: 3.57172
Sterimol/B4: 8.81268	Sterimol/L: 15.4707

Surface and Volume Properties
Accessible surface: 526.192	Positive charged surface: 191.493	Negative charged surface: 325.063	Volume: 284.75
Hydrophobic surface: 435.834	Hydrophilic surface: 90.358

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03072230
PUBCHEM-ZINC03757651