MMsINC Database Search


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MMsINC code: MMs02549601

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])C(Nc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H15NO2/c1-11-7-9-12(10-8-11)14(15(17)18)16-13-5-3-2-4-6-13/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)=87.8288 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.67945	SlogP: 1.99362	Reactive groups: 0

Topological Properties
Globularity: 0.0994823	Sterimol/B1: 3.37951	Sterimol/B2: 3.45155	Sterimol/B3: 4.58962
Sterimol/B4: 5.93655	Sterimol/L: 15.0425

Surface and Volume Properties
Accessible surface: 479.39	Positive charged surface: 247.14	Negative charged surface: 232.25	Volume: 244.375
Hydrophobic surface: 397.517	Hydrophilic surface: 81.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02549600
OAKWOOD-ZINC04244920