MMsINC Database Search


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MMsINC code: MMs02690676

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

O1C=C(C=C(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C13H12O2/c1-9(2)7-10-8-15-12-6-4-3-5-11(12)13(10)14/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2213 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -3.96186	SlogP: 3.1118	Reactive groups: 1

Topological Properties
Globularity: 0.0359092	Sterimol/B1: 2.20813	Sterimol/B2: 2.72974	Sterimol/B3: 3.50515
Sterimol/B4: 5.31477	Sterimol/L: 13.2633

Surface and Volume Properties
Accessible surface: 408.522	Positive charged surface: 226.926	Negative charged surface: 181.596	Volume: 203.625
Hydrophobic surface: 365.859	Hydrophilic surface: 42.663

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.