MMsINC Database Search


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MMsINC code: MMs03070686

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₂

SMILES:

Clc1ccccc1-c1[nH]c2c(ccc(Cl)c2C)c1CC(O)=O

InChI:

InChI=1/C17H13Cl2NO2/c1-9-13(18)7-6-10-12(8-15(21)22)17(20-16(9)10)11-4-2-3-5-14(11)19/h2-7,20H,8H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1103 kcal/mol

Physical Properties
Molecular Weight: 334.202 g/mol	logS: -5.72988	SlogP: 5.07719	Reactive groups: 0

Topological Properties
Globularity: 0.119517	Sterimol/B1: 2.10309	Sterimol/B2: 3.31789	Sterimol/B3: 5.03244
Sterimol/B4: 8.16531	Sterimol/L: 14.9382

Surface and Volume Properties
Accessible surface: 531.339	Positive charged surface: 245.596	Negative charged surface: 283.466	Volume: 290.125
Hydrophobic surface: 433.374	Hydrophilic surface: 97.965

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs03070687
PUBCHEM-ZINC03755116