MMsINC Database Search


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MMsINC code: MMs02263429

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(Cc1ccccc1)CC\C=C\C=O

InChI:

InChI=1/C12H14O2/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1-5,7-9H,6,10-11H2/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.148 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -1.92137	SlogP: 2.6148	Reactive groups: 1

Topological Properties
Globularity: 0.0471018	Sterimol/B1: 2.45289	Sterimol/B2: 3.52082	Sterimol/B3: 3.89943
Sterimol/B4: 3.98286	Sterimol/L: 15.9369

Surface and Volume Properties
Accessible surface: 451.86	Positive charged surface: 280.207	Negative charged surface: 171.653	Volume: 205.125
Hydrophobic surface: 361.013	Hydrophilic surface: 90.847

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.