MMsINC Database Search


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MMsINC code: MMs01549004

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(C(OCC(=O)NCc2cc(Cl)ccc2)=O)c(OC)cc1

InChI:

InChI=1/C17H15Cl2NO4/c1-23-15-6-5-13(19)8-14(15)17(22)24-10-16(21)20-9-11-3-2-4-12(18)7-11/h2-8H,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5693 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.22604	SlogP: 3.7416	Reactive groups: 0

Topological Properties
Globularity: 0.0321344	Sterimol/B1: 2.5557	Sterimol/B2: 3.66045	Sterimol/B3: 4.69773
Sterimol/B4: 8.62395	Sterimol/L: 18.3071

Surface and Volume Properties
Accessible surface: 631.067	Positive charged surface: 338.506	Negative charged surface: 292.561	Volume: 319
Hydrophobic surface: 538.432	Hydrophilic surface: 92.635

Pharmacophoric Properties
Hydrogen bond donors: 1	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.