MMsINC Database Search


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MMsINC code: MMs02913389

Type: Ionized
Formula: C₁₇H₁₀Cl₂NO₂-

SMILES:

Clc1cc(Cl)ccc1-c1nc2c(cc(cc2)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H11Cl2NO2/c1-9-2-5-15-12(6-9)13(17(21)22)8-16(20-15)11-4-3-10(18)7-14(11)19/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)=65.9568 kcal/mol

Physical Properties
Molecular Weight: 331.178 g/mol	logS: -6.54095	SlogP: 3.88052	Reactive groups: 0

Topological Properties
Globularity: 0.0630957	Sterimol/B1: 3.48631	Sterimol/B2: 3.78904	Sterimol/B3: 4.62569
Sterimol/B4: 6.12071	Sterimol/L: 16.3589

Surface and Volume Properties
Accessible surface: 533.287	Positive charged surface: 202.268	Negative charged surface: 323.471	Volume: 284
Hydrophobic surface: 439.644	Hydrophilic surface: 93.643

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

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Parent related molecule:

MMs02913388
PUBCHEM-ZINC02735667