MMsINC Database Search


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MMsINC code: MMs02336548

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1CC(=Cc2c1cccc2)C(OCC)=O

InChI:

InChI=1/C12H12O3/c1-2-14-12(13)10-7-9-5-3-4-6-11(9)15-8-10/h3-7H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0164 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -2.80845	SlogP: 2.0255	Reactive groups: 0

Topological Properties
Globularity: 0.0164867	Sterimol/B1: 2.56799	Sterimol/B2: 2.67047	Sterimol/B3: 3.40419
Sterimol/B4: 4.46425	Sterimol/L: 14.5995

Surface and Volume Properties
Accessible surface: 423.07	Positive charged surface: 271.65	Negative charged surface: 151.42	Volume: 198.875
Hydrophobic surface: 339.942	Hydrophilic surface: 83.128

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.