MMsINC Database Search


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MMsINC code: MMs00842066

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])C(Cc1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C15H15NO2/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(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)=58.7675 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.10101	SlogP: 1.34497	Reactive groups: 0

Topological Properties
Globularity: 0.0657661	Sterimol/B1: 2.63266	Sterimol/B2: 3.37158	Sterimol/B3: 4.84166
Sterimol/B4: 4.8619	Sterimol/L: 15.0848

Surface and Volume Properties
Accessible surface: 474.74	Positive charged surface: 258.1	Negative charged surface: 216.64	Volume: 242.875
Hydrophobic surface: 343.003	Hydrophilic surface: 131.737

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:

MMs00842065
CHEMDIV-ZINC00217000