MMsINC Database Search


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MMsINC code: MMs01448050

Type: Neutral
Formula: C₁₇H₁₉NO₇

SMILES:

O(C(=O)C=C(C)C)CC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C17H19NO7/c1-10(2)5-15(20)25-9-14(19)18-13-7-11(16(21)23-3)6-12(8-13)17(22)24-4/h5-8H,9H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.527 kcal/mol

Physical Properties
Molecular Weight: 349.339 g/mol	logS: -3.91563	SlogP: 1.7077	Reactive groups: 0

Topological Properties
Globularity: 0.0234731	Sterimol/B1: 2.29296	Sterimol/B2: 4.24737	Sterimol/B3: 4.26149
Sterimol/B4: 7.21581	Sterimol/L: 19.9228

Surface and Volume Properties
Accessible surface: 654.084	Positive charged surface: 455.33	Negative charged surface: 198.755	Volume: 320.5
Hydrophobic surface: 487.025	Hydrophilic surface: 167.059

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.