MMsINC Database Search


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MMsINC code: MMs00630640

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(C)c1cc(NC(=O)C(Oc2ccc(OC)cc2)C)ccc1OC

InChI:

InChI=1/C18H21NO5/c1-12(24-15-8-6-14(21-2)7-9-15)18(20)19-13-5-10-16(22-3)17(11-13)23-4/h5-12H,1-4H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.219 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.91004	SlogP: 3.1184	Reactive groups: 0

Topological Properties
Globularity: 0.0228164	Sterimol/B1: 2.50683	Sterimol/B2: 2.54096	Sterimol/B3: 4.09682
Sterimol/B4: 7.0363	Sterimol/L: 19.5352

Surface and Volume Properties
Accessible surface: 619.539	Positive charged surface: 449.541	Negative charged surface: 169.998	Volume: 319.125
Hydrophobic surface: 527.709	Hydrophilic surface: 91.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.