MMsINC Database Search


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MMsINC code: MMs01430070

Type: Neutral
Formula: C₁₉H₂₁NO₇

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C19H21NO7/c1-25-16-6-3-12(9-17(16)26-2)7-8-20-18(23)11-27-19(24)14-5-4-13(21)10-15(14)22/h3-6,9-10,21-22H,7-8,11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.622 kcal/mol

Physical Properties
Molecular Weight: 375.377 g/mol	logS: -3.14541	SlogP: 1.63067	Reactive groups: 0

Topological Properties
Globularity: 0.0621239	Sterimol/B1: 2.29711	Sterimol/B2: 3.31205	Sterimol/B3: 5.91642
Sterimol/B4: 6.12615	Sterimol/L: 21.2932

Surface and Volume Properties
Accessible surface: 680.624	Positive charged surface: 487.038	Negative charged surface: 193.585	Volume: 346
Hydrophobic surface: 482.257	Hydrophilic surface: 198.367

Pharmacophoric Properties
Hydrogen bond donors: 3	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.