MMsINC Database Search


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MMsINC code: MMs03330716

Type: Tautomer
Formula: C₁₂H₁₄O₂

SMILES:

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

InChI:

InChI=1/C12H14O2/c1-3-11(13)9(2)12(14)10-7-5-4-6-8-10/h4-8,14H,3H2,1-2H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1063 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.09577	SlogP: 2.9547	Reactive groups: 1

Topological Properties
Globularity: 0.0566132	Sterimol/B1: 2.73095	Sterimol/B2: 2.96045	Sterimol/B3: 3.78665
Sterimol/B4: 3.85478	Sterimol/L: 13.6435

Surface and Volume Properties
Accessible surface: 408.006	Positive charged surface: 251.801	Negative charged surface: 156.205	Volume: 198.375
Hydrophobic surface: 322.194	Hydrophilic surface: 85.812

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:

MMs03330713
PUBCHEM-ZINC05633942