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MMsINC code: MMs00794059

Type: Ionized
Formula: C₁₇H₁₄Cl₂NO₅-

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(OCC(=O)[O-])cc1)C

InChI:

InChI=1/C17H15Cl2NO5/c1-10(25-15-7-2-11(18)8-14(15)19)17(23)20-12-3-5-13(6-4-12)24-9-16(21)22/h2-8,10H,9H2,1H3,(H,20,23)(H,21,22)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5589 kcal/mol

Physical Properties
Molecular Weight: 383.207 g/mol	logS: -5.53415	SlogP: 2.5281	Reactive groups: 0

Topological Properties
Globularity: 0.0368833	Sterimol/B1: 2.35687	Sterimol/B2: 2.53835	Sterimol/B3: 5.59135
Sterimol/B4: 6.18954	Sterimol/L: 21.119

Surface and Volume Properties
Accessible surface: 627.632	Positive charged surface: 267.444	Negative charged surface: 360.187	Volume: 326.375
Hydrophobic surface: 465.616	Hydrophilic surface: 162.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00794058
CHEMBRIDGE-ZINC04826138