MMsINC Database Search


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MMsINC code: MMs01468483

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C19H21NO5/c1-13(2)25-17-8-4-14(5-9-17)19(22)24-12-18(21)20-15-6-10-16(23-3)11-7-15/h4-11,13H,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.273 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.51822	SlogP: 3.2779	Reactive groups: 0

Topological Properties
Globularity: 0.017429	Sterimol/B1: 2.42547	Sterimol/B2: 2.97757	Sterimol/B3: 4.11668
Sterimol/B4: 6.97944	Sterimol/L: 21.0142

Surface and Volume Properties
Accessible surface: 647.444	Positive charged surface: 425.438	Negative charged surface: 222.006	Volume: 331.625
Hydrophobic surface: 505.59	Hydrophilic surface: 141.854

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.