MMsINC Database Search


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MMsINC code: MMs02294451

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₂

SMILES:

Clc1cc(CC=C)c(OC(=O)Nc2cc(Cl)ccc2)cc1

InChI:

InChI=1/C16H13Cl2NO2/c1-2-4-11-9-13(18)7-8-15(11)21-16(20)19-14-6-3-5-12(17)10-14/h2-3,5-10H,1,4H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7133 kcal/mol

Physical Properties
Molecular Weight: 322.191 g/mol	logS: -6.02286	SlogP: 5.33277	Reactive groups: 0

Topological Properties
Globularity: 0.0827705	Sterimol/B1: 2.2325	Sterimol/B2: 3.07036	Sterimol/B3: 3.53517
Sterimol/B4: 8.38579	Sterimol/L: 15.8526

Surface and Volume Properties
Accessible surface: 559.322	Positive charged surface: 243.591	Negative charged surface: 315.73	Volume: 285.875
Hydrophobic surface: 469.559	Hydrophilic surface: 89.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.