MMsINC Database Search


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MMsINC code: MMs01247556

Type: Tautomer
Formula: C₁₃H₁₃ClN₂O₃

SMILES:

ClCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3203 kcal/mol

Physical Properties
Molecular Weight: 280.711 g/mol	logS: -2.6435	SlogP: 1.51857	Reactive groups: 1

Topological Properties
Globularity: 0.181891	Sterimol/B1: 3.44901	Sterimol/B2: 4.19614	Sterimol/B3: 4.93784
Sterimol/B4: 5.93879	Sterimol/L: 12.5877

Surface and Volume Properties
Accessible surface: 491.041	Positive charged surface: 253.754	Negative charged surface: 233.393	Volume: 247.625
Hydrophobic surface: 260.831	Hydrophilic surface: 230.21

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01247555
ENAMINE-ZINC02022282