MMsINC Database Search


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MMsINC code: MMs02317711

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(C(C(O)=O)c1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C15H13NO4/c17-14(18)13(11-7-3-1-4-8-11)20-15(19)16-12-9-5-2-6-10-12/h1-10,13H,(H,16,19)(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4379 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.42753	SlogP: 3.1565	Reactive groups: 0

Topological Properties
Globularity: 0.101783	Sterimol/B1: 2.31583	Sterimol/B2: 3.35123	Sterimol/B3: 4.55082
Sterimol/B4: 5.69738	Sterimol/L: 15.7735

Surface and Volume Properties
Accessible surface: 518.363	Positive charged surface: 281.068	Negative charged surface: 237.295	Volume: 252.5
Hydrophobic surface: 383.752	Hydrophilic surface: 134.611

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

MMs02317712
NCID-ZINC01684239