MMsINC Database Search


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MMsINC code: MMs01256404

Type: Neutral
Formula: C₁₂H₁₄ClNO₄

SMILES:

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

InChI:

InChI=1/C12H14ClNO4/c1-3-14-11(15)7-18-12(16)9-6-8(13)4-5-10(9)17-2/h4-6H,3,7H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9088 kcal/mol

Physical Properties
Molecular Weight: 271.7 g/mol	logS: -3.05106	SlogP: 1.6415	Reactive groups: 0

Topological Properties
Globularity: 0.011247	Sterimol/B1: 2.37916	Sterimol/B2: 2.3813	Sterimol/B3: 4.49523
Sterimol/B4: 6.58283	Sterimol/L: 15.752

Surface and Volume Properties
Accessible surface: 513.081	Positive charged surface: 327.812	Negative charged surface: 185.269	Volume: 243.875
Hydrophobic surface: 400.113	Hydrophilic surface: 112.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.