MMsINC Database Search


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MMsINC code: MMs01324026

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)NC(CCC(=O)N)C(O)=O

InChI:

InChI=1/C12H13ClN2O4/c13-8-3-1-7(2-4-8)11(17)15-9(12(18)19)5-6-10(14)16/h1-4,9H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0191 kcal/mol

Physical Properties
Molecular Weight: 284.699 g/mol	logS: -2.62339	SlogP: 0.7885	Reactive groups: 0

Topological Properties
Globularity: 0.0933347	Sterimol/B1: 2.30829	Sterimol/B2: 4.43538	Sterimol/B3: 5.16368
Sterimol/B4: 5.31135	Sterimol/L: 14.3899

Surface and Volume Properties
Accessible surface: 498.689	Positive charged surface: 256.438	Negative charged surface: 242.251	Volume: 245.125
Hydrophobic surface: 273.493	Hydrophilic surface: 225.196

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs01324027
ENAMINE-ZINC03239689