MMsINC Database Search


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MMsINC code: MMs00626667

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(CC(O)=O)c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C16H15NO4/c1-11-2-4-12(5-3-11)16(20)17-13-6-8-14(9-7-13)21-10-15(18)19/h2-9H,10H2,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2333 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.87501	SlogP: 2.71072	Reactive groups: 0

Topological Properties
Globularity: 0.0111054	Sterimol/B1: 2.51845	Sterimol/B2: 2.87411	Sterimol/B3: 3.15024
Sterimol/B4: 4.42776	Sterimol/L: 19.464

Surface and Volume Properties
Accessible surface: 536.527	Positive charged surface: 303.711	Negative charged surface: 232.817	Volume: 266
Hydrophobic surface: 389.008	Hydrophilic surface: 147.519

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

MMs00626668
CHEMBRIDGE-ZINC00470528