MMsINC Database Search


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MMsINC code: MMs01290145

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

o1c2c(cccc2)c(\C=C\C(=O)C)c1C

InChI:

InChI=1/C13H12O2/c1-9(14)7-8-11-10(2)15-13-6-4-3-5-12(11)13/h3-8H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7339 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -3.96169	SlogP: 3.34342	Reactive groups: 1

Topological Properties
Globularity: 0.0440387	Sterimol/B1: 2.44301	Sterimol/B2: 2.63054	Sterimol/B3: 3.43399
Sterimol/B4: 6.76184	Sterimol/L: 13.635

Surface and Volume Properties
Accessible surface: 427.438	Positive charged surface: 233.527	Negative charged surface: 188.096	Volume: 205.625
Hydrophobic surface: 376.04	Hydrophilic surface: 51.398

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.