MMsINC Database Search


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MMsINC code: MMs01410300

Type: Neutral
Formula: C₁₉H₂₁NO₇

SMILES:

O(C)c1c(cccc1OC)C(OCC(=O)Nc1cc(OC)cc(OC)c1)=O

InChI:

InChI=1/C19H21NO7/c1-23-13-8-12(9-14(10-13)24-2)20-17(21)11-27-19(22)15-6-5-7-16(25-3)18(15)26-4/h5-10H,11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.08 kcal/mol

Physical Properties
Molecular Weight: 375.377 g/mol	logS: -3.96456	SlogP: 2.5165	Reactive groups: 0

Topological Properties
Globularity: 0.0155642	Sterimol/B1: 3.06554	Sterimol/B2: 3.34567	Sterimol/B3: 4.42431
Sterimol/B4: 6.12066	Sterimol/L: 21.0487

Surface and Volume Properties
Accessible surface: 667.835	Positive charged surface: 517.521	Negative charged surface: 150.313	Volume: 349.25
Hydrophobic surface: 562.289	Hydrophilic surface: 105.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.