MMsINC Database Search


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MMsINC code: MMs00769110

Type: Neutral
Formula: C₂₀H₁₈N₂O₆

SMILES:

OC(=O)c1ccccc1C(=O)N1CCN(CC1)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C20H18N2O6/c23-17(13-5-1-3-7-15(13)19(25)26)21-9-11-22(12-10-21)18(24)14-6-2-4-8-16(14)20(27)28/h1-8H,9-12H2,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.884 kcal/mol

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -3.34714	SlogP: 1.6812	Reactive groups: 0

Topological Properties
Globularity: 0.163552	Sterimol/B1: 2.4732	Sterimol/B2: 2.72027	Sterimol/B3: 6.0048
Sterimol/B4: 7.03683	Sterimol/L: 14.4937

Surface and Volume Properties
Accessible surface: 591.938	Positive charged surface: 372.254	Negative charged surface: 219.684	Volume: 337.625
Hydrophobic surface: 389.191	Hydrophilic surface: 202.747

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00769111
CHEMBRIDGE-ZINC04394109