MMsINC Database Search


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MMsINC code: MMs03912363

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C([O-])c1ccc(NC(=O)Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C15H14N2O3/c1-10-3-2-4-13(9-10)17-15(20)16-12-7-5-11(6-8-12)14(18)19/h2-9H,1H3,(H,18,19)(H2,16,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4028 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -3.95582	SlogP: 2.00252	Reactive groups: 0

Topological Properties
Globularity: 0.00272917	Sterimol/B1: 2.12092	Sterimol/B2: 2.15621	Sterimol/B3: 2.50111
Sterimol/B4: 6.5375	Sterimol/L: 17.1656

Surface and Volume Properties
Accessible surface: 511.151	Positive charged surface: 263.973	Negative charged surface: 247.179	Volume: 255.25
Hydrophobic surface: 362.228	Hydrophilic surface: 148.923

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03912362
SIAL-ZINC00397408