MMsINC Database Search


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MMsINC code: MMs00480447

Type: Ionized
Formula: C₁₄H₁₂NO₃-

SMILES:

Oc1cc(ccc1)C(Nc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H13NO3/c16-12-8-4-5-10(9-12)13(14(17)18)15-11-6-2-1-3-7-11/h1-9,13,15-16H,(H,17,18)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0057 kcal/mol

Physical Properties
Molecular Weight: 242.254 g/mol	logS: -2.84358	SlogP: 1.3908	Reactive groups: 0

Topological Properties
Globularity: 0.138404	Sterimol/B1: 3.11481	Sterimol/B2: 3.76291	Sterimol/B3: 3.87565
Sterimol/B4: 5.39162	Sterimol/L: 14.1082

Surface and Volume Properties
Accessible surface: 458.421	Positive charged surface: 229.654	Negative charged surface: 228.767	Volume: 231.375
Hydrophobic surface: 327.76	Hydrophilic surface: 130.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00480446
AURORAFEINCHEMIE-ZINC06733600