MMsINC Database Search


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MMsINC code: MMs00329780

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(c1ccccc1OC)c1ccc(N2CC(CC2=O)C(O)=O)cc1

InChI:

InChI=1/C18H17NO5/c1-23-15-4-2-3-5-16(15)24-14-8-6-13(7-9-14)19-11-12(18(21)22)10-17(19)20/h2-9,12H,10-11H2,1H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5234 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.09715	SlogP: 2.925	Reactive groups: 0

Topological Properties
Globularity: 0.0525268	Sterimol/B1: 2.49167	Sterimol/B2: 2.89702	Sterimol/B3: 4.4785
Sterimol/B4: 5.78523	Sterimol/L: 18.2394

Surface and Volume Properties
Accessible surface: 578.439	Positive charged surface: 369.176	Negative charged surface: 209.263	Volume: 299.125
Hydrophobic surface: 440.626	Hydrophilic surface: 137.813

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00329781
ASINEX-ZINC04385071