MMsINC Database Search


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MMsINC code: MMs03954792

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(CC(=O)[O-])c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C16H15NO4/c18-15(10-12-4-2-1-3-5-12)17-13-6-8-14(9-7-13)21-11-16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7499 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.72301	SlogP: 0.99647	Reactive groups: 0

Topological Properties
Globularity: 0.0737366	Sterimol/B1: 2.73263	Sterimol/B2: 3.0702	Sterimol/B3: 4.85997
Sterimol/B4: 5.91049	Sterimol/L: 16.8438

Surface and Volume Properties
Accessible surface: 536.825	Positive charged surface: 285.591	Negative charged surface: 251.234	Volume: 270.75
Hydrophobic surface: 396.101	Hydrophilic surface: 140.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03954791
VITASM-ZINC04673185