MMsINC Database Search


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MMsINC code: MMs02383713

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

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

InChI:

InChI=1/C12H14O2/c1-2-6-11(13)9-12(14)10-7-4-3-5-8-10/h3-5,7-9,13H,2,6H2,1H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7424 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.59404	SlogP: 3.1113	Reactive groups: 1

Topological Properties
Globularity: 0.0289009	Sterimol/B1: 2.50932	Sterimol/B2: 3.04366	Sterimol/B3: 3.33708
Sterimol/B4: 5.0499	Sterimol/L: 13.8856

Surface and Volume Properties
Accessible surface: 419.359	Positive charged surface: 246.911	Negative charged surface: 172.448	Volume: 199.625
Hydrophobic surface: 335.993	Hydrophilic surface: 83.366

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

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Ions/Tautomers related molecules

MMs02383717 NCID-ZINC04353334	MMs02383714 NCID-ZINC04353334	MMs02383715 NCID-ZINC04353334
MMs02383716 NCID-ZINC04353334