MMsINC Database Search


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MMsINC code: MMs02549527

Type: Ionized
Formula: C₁₅H₁₄NO₃-

SMILES:

O(C)c1cc(NC(C(=O)[O-])c2ccccc2)ccc1

InChI:

InChI=1/C15H15NO3/c1-19-13-9-5-8-12(10-13)16-14(15(17)18)11-6-3-2-4-7-11/h2-10,14,16H,1H3,(H,17,18)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6705 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -3.25591	SlogP: 1.6938	Reactive groups: 0

Topological Properties
Globularity: 0.0777402	Sterimol/B1: 2.46574	Sterimol/B2: 3.68297	Sterimol/B3: 4.60914
Sterimol/B4: 6.35594	Sterimol/L: 15.062

Surface and Volume Properties
Accessible surface: 493.497	Positive charged surface: 281.121	Negative charged surface: 212.376	Volume: 252.125
Hydrophobic surface: 400.454	Hydrophilic surface: 93.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02549526
OAKWOOD-ZINC04244817