MMsINC Database Search


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MMsINC code: MMs01246546

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C)c1cc(cc(OC)c1)C(OCC(=O)Nc1c2c(ccc1)cccc2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.336 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.74168	SlogP: 3.6525	Reactive groups: 0

Topological Properties
Globularity: 0.0168616	Sterimol/B1: 3.00016	Sterimol/B2: 3.1362	Sterimol/B3: 3.20569
Sterimol/B4: 6.71289	Sterimol/L: 20.3058

Surface and Volume Properties
Accessible surface: 650.738	Positive charged surface: 422.411	Negative charged surface: 218.012	Volume: 345.25
Hydrophobic surface: 551.24	Hydrophilic surface: 99.498

Pharmacophoric Properties
Hydrogen bond donors: 1	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.