MMsINC Database Search


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MMsINC code: MMs01506539

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C21H21NO5/c1-3-10-26-21(24)14-4-6-16(7-5-14)22-20(23)11-15-13-27-19-12-17(25-2)8-9-18(15)19/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3159 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.82276	SlogP: 4.18937	Reactive groups: 0

Topological Properties
Globularity: 0.0461538	Sterimol/B1: 3.67107	Sterimol/B2: 4.15672	Sterimol/B3: 4.23118
Sterimol/B4: 6.71614	Sterimol/L: 20.7109

Surface and Volume Properties
Accessible surface: 671.337	Positive charged surface: 442.999	Negative charged surface: 224.888	Volume: 353.25
Hydrophobic surface: 551.399	Hydrophilic surface: 119.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.