MMsINC Database Search


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MMsINC code: MMs00533813

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(CC)c1ccc(-n2c3c(cc(O)cc3)c(C(OC)=O)c2C)cc1

InChI:

InChI=1/C19H19NO4/c1-4-24-15-8-5-13(6-9-15)20-12(2)18(19(22)23-3)16-11-14(21)7-10-17(16)20/h5-11,21H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2019 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.10341	SlogP: 3.82982	Reactive groups: 0

Topological Properties
Globularity: 0.0433801	Sterimol/B1: 3.38807	Sterimol/B2: 3.78915	Sterimol/B3: 4.53668
Sterimol/B4: 6.4207	Sterimol/L: 17.3462

Surface and Volume Properties
Accessible surface: 601.49	Positive charged surface: 382.365	Negative charged surface: 212.619	Volume: 316
Hydrophobic surface: 478.155	Hydrophilic surface: 123.335

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.