MMsINC Database Search


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MMsINC code: MMs00623223

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)c2cc(C)c(cc2)C)cc1OC

InChI:

InChI=1/C19H21NO5/c1-11-6-7-13(8-12(11)2)18(21)20-15-10-17(24-4)16(23-3)9-14(15)19(22)25-5/h6-10H,1-5H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.061 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.7852	SlogP: 3.35954	Reactive groups: 0

Topological Properties
Globularity: 0.0259917	Sterimol/B1: 2.68515	Sterimol/B2: 3.4593	Sterimol/B3: 5.6919
Sterimol/B4: 7.62424	Sterimol/L: 17.2586

Surface and Volume Properties
Accessible surface: 612	Positive charged surface: 453.691	Negative charged surface: 158.309	Volume: 329.875
Hydrophobic surface: 541.814	Hydrophilic surface: 70.186

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.