MMsINC Database Search


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MMsINC code: MMs00981918

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O1C(C(CC1=O)C(=O)NC1CC1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H19NO5/c1-20-12-6-3-9(7-13(12)21-2)15-11(8-14(18)22-15)16(19)17-10-4-5-10/h3,6-7,10-11,15H,4-5,8H2,1-2H3,(H,17,19)/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3224 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -2.37956	SlogP: 1.6821	Reactive groups: 0

Topological Properties
Globularity: 0.0843139	Sterimol/B1: 2.5432	Sterimol/B2: 5.04433	Sterimol/B3: 5.53703
Sterimol/B4: 6.42764	Sterimol/L: 16.3225

Surface and Volume Properties
Accessible surface: 562.044	Positive charged surface: 392.762	Negative charged surface: 169.281	Volume: 288.125
Hydrophobic surface: 400.218	Hydrophilic surface: 161.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.