MMsINC Database Search


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MMsINC code: MMs00418246

Type: Ionized
Formula: C₁₆H₁₄ClN₂O₃-

SMILES:

Clc1ccc(cc1)CNCC(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C16H15ClN2O3/c17-13-6-4-11(5-7-13)9-18-10-15(20)19-14-3-1-2-12(8-14)16(21)22/h1-8,18H,9-10H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6132 kcal/mol

Physical Properties
Molecular Weight: 317.752 g/mol	logS: -4.08595	SlogP: 1.6982	Reactive groups: 0

Topological Properties
Globularity: 0.0525627	Sterimol/B1: 2.74043	Sterimol/B2: 3.26934	Sterimol/B3: 4.02575
Sterimol/B4: 7.02094	Sterimol/L: 17.3748

Surface and Volume Properties
Accessible surface: 568.433	Positive charged surface: 271.073	Negative charged surface: 297.361	Volume: 288.5
Hydrophobic surface: 417.933	Hydrophilic surface: 150.5

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00418245
ASINEX-ZINC04969241