MMsINC Database Search


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MMsINC code: MMs02636159

Type: Ionized
Formula: C₁₇H₁₃ClNO₄-

SMILES:

Clc1ccccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)[O-]

InChI:

InChI=1/C17H14ClNO4/c1-23-12-8-6-11(7-9-12)10-15(17(21)22)19-16(20)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20)(H,21,22)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1786 kcal/mol

Physical Properties
Molecular Weight: 330.747 g/mol	logS: -4.91124	SlogP: 1.8694	Reactive groups: 0

Topological Properties
Globularity: 0.0321948	Sterimol/B1: 2.68395	Sterimol/B2: 4.4727	Sterimol/B3: 4.52368
Sterimol/B4: 4.57677	Sterimol/L: 18.5561

Surface and Volume Properties
Accessible surface: 574.986	Positive charged surface: 284.159	Negative charged surface: 290.827	Volume: 296.75
Hydrophobic surface: 464.608	Hydrophilic surface: 110.378

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

MMs02636158
PUBCHEM-ZINC00169169