MMsINC Database Search


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MMsINC code: MMs00568212

Type: Ionized
Formula: C₁₇H₁₅ClNO₄-

SMILES:

Clc1cc(ccc1)C(NC(=O)c1ccc(OC)cc1)CC(=O)[O-]

InChI:

InChI=1/C17H16ClNO4/c1-23-14-7-5-11(6-8-14)17(22)19-15(10-16(20)21)12-3-2-4-13(18)9-12/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.279 kcal/mol

Physical Properties
Molecular Weight: 332.763 g/mol	logS: -4.22179	SlogP: 2.0552	Reactive groups: 0

Topological Properties
Globularity: 0.0702689	Sterimol/B1: 3.84096	Sterimol/B2: 4.48667	Sterimol/B3: 4.54757
Sterimol/B4: 6.52265	Sterimol/L: 16.0347

Surface and Volume Properties
Accessible surface: 564.426	Positive charged surface: 295.656	Negative charged surface: 268.77	Volume: 300.75
Hydrophobic surface: 448.275	Hydrophilic surface: 116.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00568211
CHEMBLOCK-ZINC04653993