MMsINC Database Search


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MMsINC code: MMs01946504

Type: Neutral
Formula: C₁₅H₁₈N₂O₆

SMILES:

O(C)c1c(OC)c2cc([nH]c2cc1OC)C(=O)NCC(OC)=O

InChI:

InChI=1/C15H18N2O6/c1-20-11-6-9-8(13(22-3)14(11)23-4)5-10(17-9)15(19)16-7-12(18)21-2/h5-6,17H,7H2,1-4H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9658 kcal/mol

Physical Properties
Molecular Weight: 322.317 g/mol	logS: -2.53314	SlogP: 1.0965	Reactive groups: 1

Topological Properties
Globularity: 0.027783	Sterimol/B1: 2.23057	Sterimol/B2: 2.63553	Sterimol/B3: 3.80355
Sterimol/B4: 9.18433	Sterimol/L: 18.5239

Surface and Volume Properties
Accessible surface: 591.801	Positive charged surface: 463.254	Negative charged surface: 123.431	Volume: 293.5
Hydrophobic surface: 448.206	Hydrophilic surface: 143.595

Pharmacophoric Properties
Hydrogen bond donors: 2	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.