MMsINC Database Search


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MMsINC code: MMs03090343

Type: Neutral
Formula: C₂₀H₁₅NO₇

SMILES:

Oc1c(C(=O)N)c(O)c2c(cc3c(c2O)c(O)c2c(cccc2O)c3C)c1O

InChI:

InChI=1/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.685 kcal/mol

Physical Properties
Molecular Weight: 381.34 g/mol	logS: -5.57286	SlogP: 2.78712	Reactive groups: 0

Topological Properties
Globularity: 0.0207135	Sterimol/B1: 1.99067	Sterimol/B2: 2.87531	Sterimol/B3: 3.23745
Sterimol/B4: 7.64472	Sterimol/L: 16.3701

Surface and Volume Properties
Accessible surface: 561.912	Positive charged surface: 330.037	Negative charged surface: 199.731	Volume: 322.5
Hydrophobic surface: 259.003	Hydrophilic surface: 302.909

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.