MMsINC Database Search


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MMsINC code: MMs03957645

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(CC)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c1-2-21-12-7-5-6-11(10-12)15(18)17-14-9-4-3-8-13(14)16(19)20/h3-10H,2H2,1H3,(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)=44.2616 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.96231	SlogP: 1.7011	Reactive groups: 0

Topological Properties
Globularity: 0.0161401	Sterimol/B1: 2.45717	Sterimol/B2: 3.21019	Sterimol/B3: 3.28208
Sterimol/B4: 5.93975	Sterimol/L: 17.3243

Surface and Volume Properties
Accessible surface: 519.123	Positive charged surface: 288.334	Negative charged surface: 230.789	Volume: 268.5
Hydrophobic surface: 386.381	Hydrophilic surface: 132.742

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

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Parent related molecule:

MMs03957644
VITASM-ZINC04695744