MMsINC Database Search


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MMsINC code: MMs00103804

Type: Neutral
Formula: C₁₆H₂₀N₂O₆

SMILES:

OC(=O)CCC(=O)NCc1ccc(cc1)CNC(=O)CCC(O)=O

InChI:

InChI=1/C16H20N2O6/c19-13(5-7-15(21)22)17-9-11-1-2-12(4-3-11)10-18-14(20)6-8-16(23)24/h1-4H,5-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.10729 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -1.1965	SlogP: 1.1814	Reactive groups: 0

Topological Properties
Globularity: 0.0232799	Sterimol/B1: 2.42076	Sterimol/B2: 3.31908	Sterimol/B3: 3.95482
Sterimol/B4: 4.81495	Sterimol/L: 23.4847

Surface and Volume Properties
Accessible surface: 634.462	Positive charged surface: 415.955	Negative charged surface: 218.506	Volume: 311.75
Hydrophobic surface: 330.246	Hydrophilic surface: 304.216

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs00103805
ASINEX-ZINC00268348