MMsINC Database Search


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MMsINC code: MMs02293268

Type: Neutral
Formula: C₁₈H₁₄N₂O₆

SMILES:

O(C)c1c2c(c3n(c4c(c3c1O)cccc4)C(OCC)=O)C(=O)NC2=O

InChI:

InChI=1/C18H14N2O6/c1-3-26-18(24)20-9-7-5-4-6-8(9)10-13(20)11-12(15(25-2)14(10)21)17(23)19-16(11)22/h4-7,21H,3H2,1-2H3,(H,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.648 kcal/mol

Physical Properties
Molecular Weight: 354.318 g/mol	logS: -4.55108	SlogP: 2.3969	Reactive groups: 0

Topological Properties
Globularity: 0.053664	Sterimol/B1: 2.14057	Sterimol/B2: 3.95576	Sterimol/B3: 4.69104
Sterimol/B4: 8.99701	Sterimol/L: 14.8714

Surface and Volume Properties
Accessible surface: 550.827	Positive charged surface: 343.285	Negative charged surface: 197.356	Volume: 305.125
Hydrophobic surface: 351.412	Hydrophilic surface: 199.415

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.