MMsINC Database Search


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MMsINC code: MMs00101448

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1n(C=C)c(cc1)-c1ccc(cc1)CC

InChI:

InChI=1/C15H15NO2/c1-3-11-5-7-12(8-6-11)13-9-10-14(15(17)18)16(13)4-2/h4-10H,2-3H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.197 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.75218	SlogP: 2.18147	Reactive groups: 0

Topological Properties
Globularity: 0.078231	Sterimol/B1: 3.14997	Sterimol/B2: 3.94296	Sterimol/B3: 4.00259
Sterimol/B4: 5.61224	Sterimol/L: 14.847

Surface and Volume Properties
Accessible surface: 475.508	Positive charged surface: 247.225	Negative charged surface: 228.283	Volume: 245.25
Hydrophobic surface: 337.683	Hydrophilic surface: 137.825

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

MMs00101447
ASINEX-ZINC00259216