MMsINC Database Search


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MMsINC code: MMs00106368

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccc(Oc2ccc(NC(=O)CCCC(O)=O)cc2)cc1

InChI:

InChI=1/C17H16ClNO4/c18-12-4-8-14(9-5-12)23-15-10-6-13(7-11-15)19-16(20)2-1-3-17(21)22/h4-11H,1-3H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.716 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.06542	SlogP: 4.3257	Reactive groups: 0

Topological Properties
Globularity: 0.0412548	Sterimol/B1: 3.44802	Sterimol/B2: 4.11116	Sterimol/B3: 4.76137
Sterimol/B4: 6.29456	Sterimol/L: 18.2521

Surface and Volume Properties
Accessible surface: 589.941	Positive charged surface: 322.975	Negative charged surface: 266.966	Volume: 301.875
Hydrophobic surface: 450.518	Hydrophilic surface: 139.423

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00106369
ASINEX-ZINC00277193