MMsINC Database Search


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MMsINC code: MMs00274621

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1ccc(cc1COCC)C=O

InChI:

InChI=1/C11H14O3/c1-3-14-8-10-6-9(7-12)4-5-11(10)13-2/h4-7H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9446 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.88478	SlogP: 2.3106	Reactive groups: 1

Topological Properties
Globularity: 0.0279227	Sterimol/B1: 2.37752	Sterimol/B2: 2.38247	Sterimol/B3: 5.24211
Sterimol/B4: 5.87369	Sterimol/L: 12.0875

Surface and Volume Properties
Accessible surface: 429.889	Positive charged surface: 320.931	Negative charged surface: 108.959	Volume: 197.125
Hydrophobic surface: 332.242	Hydrophilic surface: 97.647

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.