MMsINC Database Search


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MMsINC code: MMs01247218

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2cc(Cl)ccc2)C)c(OC)cc1

InChI:

InChI=1/C17H15Cl2NO4/c1-10(24-17(22)11-4-3-5-12(18)8-11)16(21)20-14-9-13(19)6-7-15(14)23-2/h3-10H,1-2H3,(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8657 kcal/mol

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

Topological Properties
Globularity: 0.0328363	Sterimol/B1: 2.20124	Sterimol/B2: 3.2625	Sterimol/B3: 3.73975
Sterimol/B4: 8.60777	Sterimol/L: 16.9629

Surface and Volume Properties
Accessible surface: 612.868	Positive charged surface: 304.825	Negative charged surface: 308.043	Volume: 320
Hydrophobic surface: 522.66	Hydrophilic surface: 90.208

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.