MMsINC Database Search


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MMsINC code: MMs00679994

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1NC(=O)C(Cc1ccccc1)C(OCC)=O

InChI:

InChI=1/C18H17Cl2NO3/c1-2-24-18(23)14(10-12-6-4-3-5-7-12)17(22)21-16-9-8-13(19)11-15(16)20/h3-9,11,14H,2,10H2,1H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6553 kcal/mol

Physical Properties
Molecular Weight: 366.244 g/mol	logS: -5.37678	SlogP: 4.35387	Reactive groups: 0

Topological Properties
Globularity: 0.0944182	Sterimol/B1: 2.45827	Sterimol/B2: 3.73878	Sterimol/B3: 4.50298
Sterimol/B4: 8.26822	Sterimol/L: 17.6201

Surface and Volume Properties
Accessible surface: 602.763	Positive charged surface: 302.847	Negative charged surface: 299.916	Volume: 325.75
Hydrophobic surface: 544.464	Hydrophilic surface: 58.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.