MMsINC Database Search


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MMsINC code: MMs02155198

Type: Neutral
Formula: C₁₆H₁₇Cl₂NO₄

SMILES:

Clc1cc(Cl)cc2n(C(OC(C)(C)C)=O)c(cc12)C(OCC)=O

InChI:

InChI=1/C16H17Cl2NO4/c1-5-22-14(20)13-8-10-11(18)6-9(17)7-12(10)19(13)15(21)23-16(2,3)4/h6-8H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8877 kcal/mol

Physical Properties
Molecular Weight: 358.221 g/mol	logS: -5.34499	SlogP: 4.908	Reactive groups: 0

Topological Properties
Globularity: 0.0780084	Sterimol/B1: 2.92264	Sterimol/B2: 3.45914	Sterimol/B3: 4.02724
Sterimol/B4: 7.2665	Sterimol/L: 13.9333

Surface and Volume Properties
Accessible surface: 551.796	Positive charged surface: 252.576	Negative charged surface: 293.83	Volume: 312.625
Hydrophobic surface: 428.358	Hydrophilic surface: 123.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.