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MMsINC code: MMs01696707

Type: Neutral
Formula: C₂₀H₁₃Cl₂NO₂

SMILES:

Clc1c(cccc1Cl)\C=C/1\CCc2c\1nc1c(cccc1)c2C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.594 kcal/mol

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

Topological Properties
Globularity: 0.0329499	Sterimol/B1: 2.85777	Sterimol/B2: 3.59389	Sterimol/B3: 3.66587
Sterimol/B4: 6.65652	Sterimol/L: 16.6981

Surface and Volume Properties
Accessible surface: 580.373	Positive charged surface: 259.444	Negative charged surface: 315.915	Volume: 322.125
Hydrophobic surface: 472.045	Hydrophilic surface: 108.328

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

MMs01696708
ENAMINE-ZINC06786638