MMsINC Database Search


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MMsINC code: MMs01421151

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1CNC(=O)COC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H17Cl2NO4/c1-2-24-15-7-4-12(5-8-15)18(23)25-11-17(22)21-10-13-3-6-14(19)9-16(13)20/h3-9H,2,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.993 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.55325	SlogP: 4.1317	Reactive groups: 0

Topological Properties
Globularity: 0.0228197	Sterimol/B1: 2.53897	Sterimol/B2: 3.62971	Sterimol/B3: 4.49653
Sterimol/B4: 6.04451	Sterimol/L: 22.473

Surface and Volume Properties
Accessible surface: 660.073	Positive charged surface: 341.738	Negative charged surface: 318.335	Volume: 336.375
Hydrophobic surface: 539.034	Hydrophilic surface: 121.039

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.