MMsINC Database Search


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MMsINC code: MMs01789898

Type: Neutral
Formula: C₂₀H₁₇NO₈

SMILES:

O1c2c(cc(O)c(O)c2)C(=CC1=O)CNc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C20H17NO8/c1-27-19(25)10-3-4-12(20(26)28-2)14(5-10)21-9-11-6-18(24)29-17-8-16(23)15(22)7-13(11)17/h3-8,21-23H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.359 kcal/mol

Physical Properties
Molecular Weight: 399.355 g/mol	logS: -4.41095	SlogP: 2.0855	Reactive groups: 0

Topological Properties
Globularity: 0.167925	Sterimol/B1: 2.14091	Sterimol/B2: 4.46723	Sterimol/B3: 6.47039
Sterimol/B4: 9.92662	Sterimol/L: 17.01

Surface and Volume Properties
Accessible surface: 655.836	Positive charged surface: 437.525	Negative charged surface: 218.312	Volume: 346.5
Hydrophobic surface: 416.248	Hydrophilic surface: 239.588

Pharmacophoric Properties
Hydrogen bond donors: 3	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.