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MMsINC code: MMs01526927

Type: Neutral
Formula: C₂₀H₁₃Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)\C=C/1\CCc2c\1nc1c(cccc1)c2C(O)=O

InChI:

InChI=1/C20H13Cl2NO2/c21-15-8-5-11(10-16(15)22)9-12-6-7-14-18(20(24)25)13-3-1-2-4-17(13)23-19(12)14/h1-5,8-10H,6-7H2,(H,24,25)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1811 kcal/mol

Physical Properties
Molecular Weight: 370.235 g/mol	logS: -5.88698	SlogP: 5.72657	Reactive groups: 0

Topological Properties
Globularity: 0.0300253	Sterimol/B1: 3.42745	Sterimol/B2: 3.55054	Sterimol/B3: 3.64502
Sterimol/B4: 6.62435	Sterimol/L: 17.6351

Surface and Volume Properties
Accessible surface: 591.543	Positive charged surface: 259.24	Negative charged surface: 327.172	Volume: 321.25
Hydrophobic surface: 483.887	Hydrophilic surface: 107.656

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

MMs01526928
ENAMINE-ZINC03885039