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MMsINC code: MMs01779426

Type: Tautomer
Formula: C₁₄H₁₈O

SMILES:

O=C/C(=C\c1ccccc1)/CCCCC

InChI:

InChI=1/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1273 kcal/mol

Physical Properties
Molecular Weight: 202.297 g/mol	logS: -3.97464	SlogP: 3.8492	Reactive groups: 1

Topological Properties
Globularity: 0.0619071	Sterimol/B1: 3.03369	Sterimol/B2: 3.07042	Sterimol/B3: 3.84765
Sterimol/B4: 7.04418	Sterimol/L: 12.985

Surface and Volume Properties
Accessible surface: 443.809	Positive charged surface: 285.149	Negative charged surface: 158.659	Volume: 227.5
Hydrophobic surface: 364.898	Hydrophilic surface: 78.911

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

MMs01779425
IBS-ZINC01874357