MMsINC Database Search


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MMsINC code: MMs01947236

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O\1c2c(ccc(OC(=O)N(C)C)c2C)C(=O)/C/1=C\c1ccc(OC)cc1

InChI:

InChI=1/C20H19NO5/c1-12-16(26-20(23)21(2)3)10-9-15-18(22)17(25-19(12)15)11-13-5-7-14(24-4)8-6-13/h5-11H,1-4H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.256 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.84073	SlogP: 3.68022	Reactive groups: 1

Topological Properties
Globularity: 0.0296007	Sterimol/B1: 2.61156	Sterimol/B2: 3.91753	Sterimol/B3: 4.46941
Sterimol/B4: 7.14934	Sterimol/L: 17.8551

Surface and Volume Properties
Accessible surface: 617.117	Positive charged surface: 429.298	Negative charged surface: 187.819	Volume: 333.125
Hydrophobic surface: 537.643	Hydrophilic surface: 79.474

Pharmacophoric Properties
Hydrogen bond donors: 0	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.