MMsINC Database Search


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MMsINC code: MMs00021674

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

O=C(C(=Cc1ccccc1)C(=O)C)C

InChI:

InChI=1/C12H12O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3074 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -2.55127	SlogP: 2.248	Reactive groups: 1

Topological Properties
Globularity: 0.0466226	Sterimol/B1: 2.38119	Sterimol/B2: 2.44096	Sterimol/B3: 3.57257
Sterimol/B4: 5.93494	Sterimol/L: 12.0284

Surface and Volume Properties
Accessible surface: 391.701	Positive charged surface: 203.571	Negative charged surface: 188.131	Volume: 193
Hydrophobic surface: 323.11	Hydrophilic surface: 68.591

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.