MMsINC Database Search


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MMsINC code: MMs02599991

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1cc(NC(=O)COC(=O)CCCOc2ccccc2)cc(Cl)c1

InChI:

InChI=1/C18H17Cl2NO4/c19-13-9-14(20)11-15(10-13)21-17(22)12-25-18(23)7-4-8-24-16-5-2-1-3-6-16/h1-3,5-6,9-11H,4,7-8,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0803 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.39213	SlogP: 4.3343	Reactive groups: 1

Topological Properties
Globularity: 0.00944087	Sterimol/B1: 3.13705	Sterimol/B2: 3.24489	Sterimol/B3: 4.52828
Sterimol/B4: 4.78641	Sterimol/L: 22.6997

Surface and Volume Properties
Accessible surface: 668.579	Positive charged surface: 333.737	Negative charged surface: 334.842	Volume: 336.25
Hydrophobic surface: 574.222	Hydrophilic surface: 94.357

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.