MMsINC Database Search


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MMsINC code: MMs00135459

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)c1cc(OC)ccc1

InChI:

InChI=1/C17H15NO5/c1-20-11-6-4-5-10(7-11)16-18-13-9-15(22-3)14(21-2)8-12(13)17(19)23-16/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4417 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -4.6663	SlogP: 2.9611	Reactive groups: 0

Topological Properties
Globularity: 0.00893974	Sterimol/B1: 2.36187	Sterimol/B2: 2.60688	Sterimol/B3: 4.01533
Sterimol/B4: 6.18809	Sterimol/L: 17.3224

Surface and Volume Properties
Accessible surface: 561.086	Positive charged surface: 404.248	Negative charged surface: 156.837	Volume: 286.625
Hydrophobic surface: 464.17	Hydrophilic surface: 96.916

Pharmacophoric Properties
Hydrogen bond donors: 0	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.