MMsINC Database Search


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MMsINC code: MMs01309770

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(c1ccc(OCC(=O)NC(C(O)=O)C)cc1)c1ccccc1

InChI:

InChI=1/C17H17NO5/c1-12(17(20)21)18-16(19)11-22-13-7-9-15(10-8-13)23-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,18,19)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8263 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.71359	SlogP: 2.447	Reactive groups: 0

Topological Properties
Globularity: 0.0348905	Sterimol/B1: 2.23356	Sterimol/B2: 2.92678	Sterimol/B3: 4.53042
Sterimol/B4: 5.519	Sterimol/L: 19.7078

Surface and Volume Properties
Accessible surface: 581.76	Positive charged surface: 343.434	Negative charged surface: 238.326	Volume: 294
Hydrophobic surface: 417.998	Hydrophilic surface: 163.762

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

MMs01309771
ENAMINE-ZINC03215680