MMsINC Database Search


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MMsINC code: MMs03071070

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(ccc(C)c2C)c(c1)C(O)=O

InChI:

InChI=1/C18H13Cl2NO2/c1-9-3-5-12-13(18(22)23)8-16(21-17(12)10(9)2)11-4-6-14(19)15(20)7-11/h3-8H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0808 kcal/mol

Physical Properties
Molecular Weight: 346.213 g/mol	logS: -6.44097	SlogP: 5.52364	Reactive groups: 0

Topological Properties
Globularity: 0.00795064	Sterimol/B1: 2.12114	Sterimol/B2: 2.51011	Sterimol/B3: 3.17393
Sterimol/B4: 8.3159	Sterimol/L: 15.7459

Surface and Volume Properties
Accessible surface: 544.421	Positive charged surface: 231.195	Negative charged surface: 303.538	Volume: 301.25
Hydrophobic surface: 439.253	Hydrophilic surface: 105.168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03071071
PUBCHEM-ZINC03756378