MMsINC Database Search


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MMsINC code: MMs02147946

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₄

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(OC=1C(=O)CCC=1C)=O

InChI:

InChI=1/C17H13Cl2NO4/c1-8-6-7-12(21)16(8)23-17(22)13-9(2)24-20-15(13)14-10(18)4-3-5-11(14)19/h3-5H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3287 kcal/mol

Physical Properties
Molecular Weight: 366.2 g/mol	logS: -5.33093	SlogP: 4.75052	Reactive groups: 1

Topological Properties
Globularity: 0.145547	Sterimol/B1: 2.41099	Sterimol/B2: 4.15425	Sterimol/B3: 4.854
Sterimol/B4: 9.68876	Sterimol/L: 12.5529

Surface and Volume Properties
Accessible surface: 539.234	Positive charged surface: 248.853	Negative charged surface: 290.381	Volume: 311.125
Hydrophobic surface: 464.693	Hydrophilic surface: 74.541

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.