MMsINC Database Search


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MMsINC code: MMs00102520

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C17H17NO5/c1-22-14-8-7-11(9-15(14)23-2)10-16(19)18-13-6-4-3-5-12(13)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.523 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.4865	SlogP: 2.58317	Reactive groups: 0

Topological Properties
Globularity: 0.0936867	Sterimol/B1: 2.87739	Sterimol/B2: 3.83012	Sterimol/B3: 4.04615
Sterimol/B4: 6.76043	Sterimol/L: 16.264

Surface and Volume Properties
Accessible surface: 570.169	Positive charged surface: 401.489	Negative charged surface: 168.68	Volume: 295.625
Hydrophobic surface: 438.442	Hydrophilic surface: 131.727

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00102521
ASINEX-ZINC00264124