MMsINC Database Search


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MMsINC code: MMs02573115

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1ccccc1NC(=O)COC(=O)C(Oc1ccc(Cl)cc1)C

InChI:

InChI=1/C17H15Cl2NO4/c1-11(24-13-8-6-12(18)7-9-13)17(22)23-10-16(21)20-15-5-3-2-4-14(15)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1981 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.63565	SlogP: 3.9426	Reactive groups: 0

Topological Properties
Globularity: 0.0334955	Sterimol/B1: 2.46778	Sterimol/B2: 3.1165	Sterimol/B3: 5.26619
Sterimol/B4: 5.65206	Sterimol/L: 20.1638

Surface and Volume Properties
Accessible surface: 629.331	Positive charged surface: 293.857	Negative charged surface: 335.474	Volume: 318
Hydrophobic surface: 527.48	Hydrophilic surface: 101.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.