MMsINC Database Search


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MMsINC code: MMs00571056

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

o1cccc1C(=O)Nc1cc2OCCOc2cc1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C21H17NO5/c1-13-4-6-14(7-5-13)20(23)15-11-18-19(27-10-9-26-18)12-16(15)22-21(24)17-3-2-8-25-17/h2-8,11-12H,9-10H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.393 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.90277	SlogP: 3.84252	Reactive groups: 0

Topological Properties
Globularity: 0.13004	Sterimol/B1: 2.37808	Sterimol/B2: 2.53031	Sterimol/B3: 6.17718
Sterimol/B4: 9.88965	Sterimol/L: 15.0165

Surface and Volume Properties
Accessible surface: 614.595	Positive charged surface: 365.014	Negative charged surface: 249.581	Volume: 335.5
Hydrophobic surface: 525.574	Hydrophilic surface: 89.021

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.