MMsINC Database Search


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MMsINC code: MMs00868732

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

Oc1cc(ccc1)C(=O)NCCNC(=O)c1cc(O)ccc1

InChI:

InChI=1/C16H16N2O4/c19-13-5-1-3-11(9-13)15(21)17-7-8-18-16(22)12-4-2-6-14(20)10-12/h1-6,9-10,19-20H,7-8H2,(H,17,21)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2043 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.74758	SlogP: 1.2576	Reactive groups: 0

Topological Properties
Globularity: 0.00457097	Sterimol/B1: 2.41011	Sterimol/B2: 2.44704	Sterimol/B3: 2.55451
Sterimol/B4: 5.8968	Sterimol/L: 19.1033

Surface and Volume Properties
Accessible surface: 563.727	Positive charged surface: 330.246	Negative charged surface: 233.481	Volume: 280.375
Hydrophobic surface: 377.51	Hydrophilic surface: 186.217

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.