MMsINC Database Search


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MMsINC code: MMs02309483

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

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

InChI:

InChI=1/C12H14O3/c1-3-14-12(13)15-10(2)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.774 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.65784	SlogP: 3.2205	Reactive groups: 0

Topological Properties
Globularity: 0.0432767	Sterimol/B1: 2.82056	Sterimol/B2: 3.68218	Sterimol/B3: 3.89783
Sterimol/B4: 4.08259	Sterimol/L: 15.3679

Surface and Volume Properties
Accessible surface: 445.456	Positive charged surface: 269.204	Negative charged surface: 176.253	Volume: 209.25
Hydrophobic surface: 369.802	Hydrophilic surface: 75.654

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.