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MMsINC code: MMs01208300

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₂

SMILES:

Clc1ccccc1C(CC(O)=O)c1c2cc(Cl)ccc2[nH]c1

InChI:

InChI=1/C17H13Cl2NO2/c18-10-5-6-16-13(7-10)14(9-20-16)12(8-17(21)22)11-3-1-2-4-15(11)19/h1-7,9,12,20H,8H2,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8623 kcal/mol

Physical Properties
Molecular Weight: 334.202 g/mol	logS: -4.69861	SlogP: 5.0813	Reactive groups: 0

Topological Properties
Globularity: 0.287814	Sterimol/B1: 2.71476	Sterimol/B2: 3.38504	Sterimol/B3: 6.06628
Sterimol/B4: 7.1435	Sterimol/L: 13.334

Surface and Volume Properties
Accessible surface: 525.466	Positive charged surface: 230.809	Negative charged surface: 292.076	Volume: 289.75
Hydrophobic surface: 405.1	Hydrophilic surface: 120.366

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01208301
COMGENEX-ZINC06776095