MMsINC Database Search


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MMsINC code: MMs02235551

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

O(C(=O)C(C)=C)C\C=C\c1ccccc1

InChI:

InChI=1/C13H14O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9H,1,10H2,2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8315 kcal/mol

Physical Properties
Molecular Weight: 202.253 g/mol	logS: -2.78561	SlogP: 2.8191	Reactive groups: 0

Topological Properties
Globularity: 0.0310602	Sterimol/B1: 2.37841	Sterimol/B2: 2.55869	Sterimol/B3: 3.70856
Sterimol/B4: 5.20219	Sterimol/L: 15.5526

Surface and Volume Properties
Accessible surface: 459.947	Positive charged surface: 258.036	Negative charged surface: 201.911	Volume: 214.875
Hydrophobic surface: 366.231	Hydrophilic surface: 93.716

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.