MMsINC Database Search


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MMsINC code: MMs00053563

Type: Neutral
Formula: C₁₁H₁₁ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)C(OCC)=O

InChI:

InChI=1/C11H11ClN2O4/c1-2-18-11(17)10(16)14-13-9(15)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6078 kcal/mol

Physical Properties
Molecular Weight: 270.672 g/mol	logS: -3.28517	SlogP: 0.6641	Reactive groups: 0

Topological Properties
Globularity: 0.00544467	Sterimol/B1: 2.37538	Sterimol/B2: 2.37644	Sterimol/B3: 3.33047
Sterimol/B4: 4.67934	Sterimol/L: 18.3031

Surface and Volume Properties
Accessible surface: 499.313	Positive charged surface: 244.671	Negative charged surface: 254.642	Volume: 232.5
Hydrophobic surface: 321.291	Hydrophilic surface: 178.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.