MMsINC Database Search


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MMsINC code: MMs03919501

Type: Neutral
Formula: C₁₁H₁₂ClNO₄

SMILES:

Clc1cc(NC(OCC)=O)c(cc1)C(OC)=O

InChI:

InChI=1/C11H12ClNO4/c1-3-17-11(15)13-9-6-7(12)4-5-8(9)10(14)16-2/h4-6H,3H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1627 kcal/mol

Physical Properties
Molecular Weight: 257.673 g/mol	logS: -3.10702	SlogP: 2.695	Reactive groups: 0

Topological Properties
Globularity: 0.0252936	Sterimol/B1: 2.55637	Sterimol/B2: 2.8112	Sterimol/B3: 4.02184
Sterimol/B4: 7.91135	Sterimol/L: 13.4513

Surface and Volume Properties
Accessible surface: 482.34	Positive charged surface: 302.268	Negative charged surface: 180.073	Volume: 225.75
Hydrophobic surface: 376.757	Hydrophilic surface: 105.583

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