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MMsINC code: MMs02217374

Type: Tautomer
Formula: C₁₂H₁₅NO₂

SMILES:

O=C(NCCc1ccccc1)\C=C(\O)/C

InChI:

InChI=1/C12H15NO2/c1-10(14)9-12(15)13-8-7-11-5-3-2-4-6-11/h2-6,9,14H,7-8H2,1H3,(H,13,15)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8135 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.77974	SlogP: 1.80707	Reactive groups: 0

Topological Properties
Globularity: 0.0645495	Sterimol/B1: 2.03432	Sterimol/B2: 3.11809	Sterimol/B3: 3.90133
Sterimol/B4: 4.94685	Sterimol/L: 15.1429

Surface and Volume Properties
Accessible surface: 447.731	Positive charged surface: 276.571	Negative charged surface: 171.16	Volume: 212.5
Hydrophobic surface: 358.063	Hydrophilic surface: 89.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02217370
NCID-ZINC00564133