MMsINC Database Search


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MMsINC code: MMs00870660

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H17Cl2NO4/c1-24-18(23)12-4-7-14(8-5-12)21-17(22)3-2-10-25-16-9-6-13(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5189 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.36569	SlogP: 4.5777	Reactive groups: 0

Topological Properties
Globularity: 0.00985581	Sterimol/B1: 2.47764	Sterimol/B2: 3.0827	Sterimol/B3: 4.51554
Sterimol/B4: 4.75589	Sterimol/L: 23.3505

Surface and Volume Properties
Accessible surface: 658.808	Positive charged surface: 362.49	Negative charged surface: 296.318	Volume: 336.25
Hydrophobic surface: 573.71	Hydrophilic surface: 85.098

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.