MMsINC Database Search


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MMsINC code: MMs03942791

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(CC(=O)Nc1cc(C(OCC)=O)c(O)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H19NO5/c1-2-26-21(25)18-12-16(8-10-19(18)23)22-20(24)13-27-17-9-7-14-5-3-4-6-15(14)11-17/h3-12,23H,2,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.824 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.65656	SlogP: 3.7396	Reactive groups: 0

Topological Properties
Globularity: 0.0182922	Sterimol/B1: 2.44398	Sterimol/B2: 2.46424	Sterimol/B3: 3.55043
Sterimol/B4: 9.8081	Sterimol/L: 19.1002

Surface and Volume Properties
Accessible surface: 662.889	Positive charged surface: 399.795	Negative charged surface: 251.747	Volume: 345
Hydrophobic surface: 509.287	Hydrophilic surface: 153.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.