MMsINC Database Search


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MMsINC code: MMs00102013

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1C(=Nc2c(ccc(OC(=O)C)c2)C1=O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C19H17NO5/c1-11-4-5-14(8-12(11)2)23-10-18-20-17-9-15(24-13(3)21)6-7-16(17)19(22)25-18/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7137 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -5.89334	SlogP: 3.50814	Reactive groups: 0

Topological Properties
Globularity: 0.0112931	Sterimol/B1: 2.64826	Sterimol/B2: 3.08163	Sterimol/B3: 4.58931
Sterimol/B4: 6.4683	Sterimol/L: 18.467

Surface and Volume Properties
Accessible surface: 610.504	Positive charged surface: 353.961	Negative charged surface: 256.543	Volume: 314.25
Hydrophobic surface: 485.47	Hydrophilic surface: 125.034

Pharmacophoric Properties
Hydrogen bond donors: 0	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.