MMsINC Database Search


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MMsINC code: MMs03383727

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

O=C1c2c(ccc(c2)C)C(=O)C(C)=C1C

InChI:

InChI=1/C13H12O2/c1-7-4-5-10-11(6-7)13(15)9(3)8(2)12(10)14/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6419 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -3.15718	SlogP: 2.71042	Reactive groups: 1

Topological Properties
Globularity: 0.0196362	Sterimol/B1: 2.37484	Sterimol/B2: 2.51228	Sterimol/B3: 3.59836
Sterimol/B4: 5.13271	Sterimol/L: 12.1982

Surface and Volume Properties
Accessible surface: 394.915	Positive charged surface: 219.996	Negative charged surface: 174.919	Volume: 199.375
Hydrophobic surface: 326.998	Hydrophilic surface: 67.917

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.