MMsINC Database Search


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MMsINC code: MMs01476546

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1c(cccc1Cl)C(OCC(=O)c1[nH]c(C)c(C(=O)C)c1C)=O

InChI:

InChI=1/C17H15Cl2NO4/c1-8-14(10(3)21)9(2)20-16(8)13(22)7-24-17(23)11-5-4-6-12(18)15(11)19/h4-6,20H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3428 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -4.71671	SlogP: 4.18064	Reactive groups: 0

Topological Properties
Globularity: 0.016876	Sterimol/B1: 1.969	Sterimol/B2: 2.83794	Sterimol/B3: 3.59178
Sterimol/B4: 7.28558	Sterimol/L: 18.802

Surface and Volume Properties
Accessible surface: 601.848	Positive charged surface: 289.178	Negative charged surface: 312.67	Volume: 319.375
Hydrophobic surface: 485.464	Hydrophilic surface: 116.384

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.