MMsINC Database Search


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MMsINC code: MMs03019405

Type: Neutral
Formula: C₁₂H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(cc(Cl)c1N)C(O)CNC(CO)(CO)C

InChI:

InChI=1/C12H18Cl2N2O3/c1-12(5-17,6-18)16-4-10(19)7-2-8(13)11(15)9(14)3-7/h2-3,10,16-19H,4-6,15H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4385 kcal/mol

Physical Properties
Molecular Weight: 309.193 g/mol	logS: -2.03443	SlogP: 1.0374	Reactive groups: 0

Topological Properties
Globularity: 0.0922737	Sterimol/B1: 2.28727	Sterimol/B2: 3.25113	Sterimol/B3: 4.91625
Sterimol/B4: 6.20478	Sterimol/L: 15.1574

Surface and Volume Properties
Accessible surface: 520.173	Positive charged surface: 302.632	Negative charged surface: 217.541	Volume: 267.125
Hydrophobic surface: 326.165	Hydrophilic surface: 194.008

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03019406
PUBCHEM-ZINC03602668