MMsINC Database Search


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MMsINC code: MMs00459678

Type: Neutral
Formula: C₁₅H₁₃NO₆

SMILES:

O1C2=C(C(O)=CC1=O)C(=O)N(c1cc(OC)c(OC)cc12)C

InChI:

InChI=1/C15H13NO6/c1-16-8-5-11(21-3)10(20-2)4-7(8)14-13(15(16)19)9(17)6-12(18)22-14/h4-6,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.727 kcal/mol

Physical Properties
Molecular Weight: 303.27 g/mol	logS: -3.34222	SlogP: 1.39	Reactive groups: 0

Topological Properties
Globularity: 0.0150434	Sterimol/B1: 2.17963	Sterimol/B2: 2.37707	Sterimol/B3: 2.51324
Sterimol/B4: 9.29385	Sterimol/L: 13.933

Surface and Volume Properties
Accessible surface: 497.432	Positive charged surface: 371.816	Negative charged surface: 125.616	Volume: 259.25
Hydrophobic surface: 346.054	Hydrophilic surface: 151.378

Pharmacophoric Properties
Hydrogen bond donors: 1	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.