MMsINC Database Search


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MMsINC code: MMs01075562

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1c2c(ccc(O)c2)C(C)=C(CC)C1=O

InChI:

InChI=1/C12H12O3/c1-3-9-7(2)10-5-4-8(13)6-11(10)15-12(9)14/h4-6,13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.088 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.27162	SlogP: 2.4947	Reactive groups: 0

Topological Properties
Globularity: 0.0504814	Sterimol/B1: 2.15216	Sterimol/B2: 3.57897	Sterimol/B3: 4.15131
Sterimol/B4: 4.42712	Sterimol/L: 12.8113

Surface and Volume Properties
Accessible surface: 392.914	Positive charged surface: 232.66	Negative charged surface: 160.254	Volume: 194.75
Hydrophobic surface: 265.262	Hydrophilic surface: 127.652

Pharmacophoric Properties
Hydrogen bond donors: 1	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.