MMsINC Database Search


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MMsINC code: MMs01440842

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1CNC(=O)COC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C18H17Cl2NO4/c1-24-15-6-2-12(3-7-15)8-18(23)25-11-17(22)21-10-13-4-5-14(19)9-16(13)20/h2-7,9H,8,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8478 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.28751	SlogP: 3.67047	Reactive groups: 1

Topological Properties
Globularity: 0.0458031	Sterimol/B1: 2.68614	Sterimol/B2: 3.68167	Sterimol/B3: 4.38392
Sterimol/B4: 5.98043	Sterimol/L: 21.5822

Surface and Volume Properties
Accessible surface: 657.27	Positive charged surface: 361.976	Negative charged surface: 295.294	Volume: 337.125
Hydrophobic surface: 560.144	Hydrophilic surface: 97.126

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.