MMsINC Database Search


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MMsINC code: MMs02369225

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

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

InChI:

InChI=1/C12H14O2/c1-10(7-8-12(13)14)9-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,13,14)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6272 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.58124	SlogP: 2.9547	Reactive groups: 0

Topological Properties
Globularity: 0.0783771	Sterimol/B1: 2.11885	Sterimol/B2: 2.80484	Sterimol/B3: 3.0024
Sterimol/B4: 7.78936	Sterimol/L: 10.7562

Surface and Volume Properties
Accessible surface: 404.912	Positive charged surface: 235.807	Negative charged surface: 169.105	Volume: 196.625
Hydrophobic surface: 311.875	Hydrophilic surface: 93.037

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

MMs02369226
NCID-ZINC01764866