MMsINC Database Search


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MMsINC code: MMs02488074

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(CC)C(=O)\C=C/c1ccc(cc1)C

InChI:

InChI=1/C12H14O2/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1785 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -3.07356	SlogP: 2.57132	Reactive groups: 0

Topological Properties
Globularity: 0.0598197	Sterimol/B1: 2.70702	Sterimol/B2: 3.13337	Sterimol/B3: 3.27089
Sterimol/B4: 6.02041	Sterimol/L: 13.0941

Surface and Volume Properties
Accessible surface: 428.057	Positive charged surface: 278.081	Negative charged surface: 149.976	Volume: 202.375
Hydrophobic surface: 380.49	Hydrophilic surface: 47.567

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

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Ions/Tautomers related molecules: no related molecules available.