MMsINC Database Search


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MMsINC code: MMs00925483

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CC(=O)NCc2cc(OC)ccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8688 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.78228	SlogP: 3.37462	Reactive groups: 0

Topological Properties
Globularity: 0.0255491	Sterimol/B1: 2.1443	Sterimol/B2: 2.62027	Sterimol/B3: 4.0783
Sterimol/B4: 6.76629	Sterimol/L: 20.2029

Surface and Volume Properties
Accessible surface: 639.547	Positive charged surface: 424.512	Negative charged surface: 215.034	Volume: 346.5
Hydrophobic surface: 496.977	Hydrophilic surface: 142.57

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.