MMsINC Database Search


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MMsINC code: MMs01234911

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(cc1)C(OC)=O)C

InChI:

InChI=1/C17H15Cl2NO4/c1-10(24-15-8-5-12(18)9-14(15)19)16(21)20-13-6-3-11(4-7-13)17(22)23-2/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)=100.465 kcal/mol

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

Topological Properties
Globularity: 0.02256	Sterimol/B1: 2.4991	Sterimol/B2: 2.58619	Sterimol/B3: 4.15965
Sterimol/B4: 6.85316	Sterimol/L: 20.1443

Surface and Volume Properties
Accessible surface: 607.115	Positive charged surface: 304.728	Negative charged surface: 302.387	Volume: 318.75
Hydrophobic surface: 509.064	Hydrophilic surface: 98.051

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.