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MMsINC code: MMs02412549

Type: Neutral
Formula: C₁₅H₁₉NO₇

SMILES:

O(C(OCC)=O)c1ccc(cc1)CC(NC(OCC)=O)C(O)=O

InChI:

InChI=1/C15H19NO7/c1-3-21-14(19)16-12(13(17)18)9-10-5-7-11(8-6-10)23-15(20)22-4-2/h5-8,12H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0143 kcal/mol

Physical Properties
Molecular Weight: 325.317 g/mol	logS: -2.74254	SlogP: 1.96367	Reactive groups: 0

Topological Properties
Globularity: 0.0801504	Sterimol/B1: 2.40115	Sterimol/B2: 3.74901	Sterimol/B3: 3.78914
Sterimol/B4: 9.5654	Sterimol/L: 16.0702

Surface and Volume Properties
Accessible surface: 609.138	Positive charged surface: 391.9	Negative charged surface: 217.237	Volume: 298.75
Hydrophobic surface: 376.792	Hydrophilic surface: 232.346

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02412550
NCID-ZINC04887181