MMsINC Database Search


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MMsINC code: MMs00050091

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O1CC(=O)N(c2c1cccc2)Cc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H13NO4/c18-15-10-21-14-4-2-1-3-13(14)17(15)9-11-5-7-12(8-6-11)16(19)20/h1-8H,9-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7734 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.4175	SlogP: 2.5768	Reactive groups: 0

Topological Properties
Globularity: 0.147296	Sterimol/B1: 2.37884	Sterimol/B2: 3.21901	Sterimol/B3: 4.3415
Sterimol/B4: 7.21284	Sterimol/L: 12.9677

Surface and Volume Properties
Accessible surface: 484.744	Positive charged surface: 282.955	Negative charged surface: 201.789	Volume: 260.5
Hydrophobic surface: 338.114	Hydrophilic surface: 146.63

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00050092
APOLLO-ZINC01933439