MMsINC Database Search


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MMsINC code: MMs01898661

Type: Neutral
Formula: C₂₀H₁₈N₂O₆

SMILES:

O=C1c2c(ccc(C(=O)NCC(OC)=O)c2NCCO)C(=O)c2c1cccc2

InChI:

InChI=1/C20H18N2O6/c1-28-15(24)10-22-20(27)14-7-6-13-16(17(14)21-8-9-23)19(26)12-5-3-2-4-11(12)18(13)25/h2-7,21,23H,8-10H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.577 kcal/mol

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -4.03322	SlogP: 0.769	Reactive groups: 1

Topological Properties
Globularity: 0.0154232	Sterimol/B1: 2.76954	Sterimol/B2: 2.96364	Sterimol/B3: 4.11507
Sterimol/B4: 7.78977	Sterimol/L: 19.4585

Surface and Volume Properties
Accessible surface: 628.481	Positive charged surface: 434.901	Negative charged surface: 193.58	Volume: 341.375
Hydrophobic surface: 435.185	Hydrophilic surface: 193.296

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.