MMsINC Database Search


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MMsINC code: MMs00807004

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1ccc(cc1)CC(O)=O

InChI:

InChI=1/C17H17NO4/c1-2-22-15-9-5-13(6-10-15)17(21)18-14-7-3-12(4-8-14)11-16(19)20/h3-10H,2,11H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3946 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.76333	SlogP: 2.96467	Reactive groups: 0

Topological Properties
Globularity: 0.0183405	Sterimol/B1: 2.87385	Sterimol/B2: 3.1227	Sterimol/B3: 3.15649
Sterimol/B4: 5.0738	Sterimol/L: 19.8067

Surface and Volume Properties
Accessible surface: 568.991	Positive charged surface: 349.164	Negative charged surface: 219.827	Volume: 286
Hydrophobic surface: 406.755	Hydrophilic surface: 162.236

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00807005
CHEMBRIDGE-ZINC04869168