MMsINC Database Search


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MMsINC code: MMs01412504

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H19NO5/c1-25-17-9-10-18(19(12-17)26-2)22-20(23)13-27-21(24)16-8-7-14-5-3-4-6-15(14)11-16/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)=117.575 kcal/mol

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

Topological Properties
Globularity: 0.0102067	Sterimol/B1: 1.97746	Sterimol/B2: 2.71622	Sterimol/B3: 3.33036
Sterimol/B4: 8.72865	Sterimol/L: 20.1874

Surface and Volume Properties
Accessible surface: 649.52	Positive charged surface: 429.699	Negative charged surface: 210.723	Volume: 343
Hydrophobic surface: 552.088	Hydrophilic surface: 97.432

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.