MMsINC Database Search


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MMsINC code: MMs02576685

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2ccc(Cl)cc2)C)ccc1OC

InChI:

InChI=1/C17H15Cl2NO4/c1-10(24-17(22)11-3-5-12(18)6-4-11)16(21)20-13-7-8-15(23-2)14(19)9-13/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8995 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.60921	SlogP: 4.186	Reactive groups: 0

Topological Properties
Globularity: 0.0419406	Sterimol/B1: 2.23566	Sterimol/B2: 2.3425	Sterimol/B3: 5.72357
Sterimol/B4: 7.41615	Sterimol/L: 18.8232

Surface and Volume Properties
Accessible surface: 618.785	Positive charged surface: 308.998	Negative charged surface: 309.786	Volume: 317.125
Hydrophobic surface: 526.318	Hydrophilic surface: 92.467

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.