MMsINC Database Search


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MMsINC code: MMs03524478

Type: Ionized
Formula: C₁₅H₁₄NO₃-

SMILES:

O(Nc1ccc(cc1)C(=O)[O-])c1cccc(C)c1C

InChI:

InChI=1/C15H15NO3/c1-10-4-3-5-14(11(10)2)19-16-13-8-6-12(7-9-13)15(17)18/h3-9,16H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1868 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -3.82065	SlogP: 2.07284	Reactive groups: 0

Topological Properties
Globularity: 0.0813177	Sterimol/B1: 2.20228	Sterimol/B2: 2.85241	Sterimol/B3: 4.18475
Sterimol/B4: 6.23129	Sterimol/L: 15.0951

Surface and Volume Properties
Accessible surface: 485.367	Positive charged surface: 252.486	Negative charged surface: 232.881	Volume: 250.875
Hydrophobic surface: 379.994	Hydrophilic surface: 105.373

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

search links for this molecule:

Parent related molecule:

MMs03524477
PUBCHEM-ZINC06071649