MMsINC Database Search


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MMsINC code: MMs00365862

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₄

SMILES:

Clc1cc(Cl)cc2C=C(C(=O)NCCN3CCOCC3)C(Oc12)=O

InChI:

InChI=1/C16H16Cl2N2O4/c17-11-7-10-8-12(16(22)24-14(10)13(18)9-11)15(21)19-1-2-20-3-5-23-6-4-20/h7-9H,1-6H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8407 kcal/mol

Physical Properties
Molecular Weight: 371.22 g/mol	logS: -4.61111	SlogP: 1.7442	Reactive groups: 0

Topological Properties
Globularity: 0.0219401	Sterimol/B1: 2.52667	Sterimol/B2: 2.71132	Sterimol/B3: 3.55745
Sterimol/B4: 6.38197	Sterimol/L: 19.0011

Surface and Volume Properties
Accessible surface: 593.938	Positive charged surface: 340.887	Negative charged surface: 253.051	Volume: 313.375
Hydrophobic surface: 490.521	Hydrophilic surface: 103.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00365863
ASINEX-ZINC04724137