MMsINC Database Search


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MMsINC code: MMs02320627

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

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

InChI:

InChI=1/C11H12O3/c1-9(12)8-14-11(13)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.197 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.16679	SlogP: 1.36127	Reactive groups: 1

Topological Properties
Globularity: 0.0676604	Sterimol/B1: 2.42671	Sterimol/B2: 3.61802	Sterimol/B3: 3.62183
Sterimol/B4: 3.93286	Sterimol/L: 14.4993

Surface and Volume Properties
Accessible surface: 422.477	Positive charged surface: 258.873	Negative charged surface: 163.604	Volume: 191.625
Hydrophobic surface: 344.656	Hydrophilic surface: 77.821

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.