MMsINC Database Search


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MMsINC code: MMs02791759

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C([O-])CCc1ccc(cc1)-c1cc(NC=O)ccc1

InChI:

InChI=1/C16H15NO3/c18-11-17-15-3-1-2-14(10-15)13-7-4-12(5-8-13)6-9-16(19)20/h1-5,7-8,10-11H,6,9H2,(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)=40.867 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -4.08287	SlogP: 1.60437	Reactive groups: 0

Topological Properties
Globularity: 0.0372592	Sterimol/B1: 2.49752	Sterimol/B2: 2.52599	Sterimol/B3: 3.78927
Sterimol/B4: 5.81931	Sterimol/L: 17.5778

Surface and Volume Properties
Accessible surface: 508.222	Positive charged surface: 286.835	Negative charged surface: 217.689	Volume: 260.25
Hydrophobic surface: 328.475	Hydrophilic surface: 179.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02791758
PUBCHEM-ZINC01257592