MMsINC Database Search


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MMsINC code: MMs00048432

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(CC(OCC)=O)c1ccccc1C=O

InChI:

InChI=1/C11H12O4/c1-2-14-11(13)8-15-10-6-4-3-5-9(10)7-12/h3-7H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2032 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.17675	SlogP: 1.441	Reactive groups: 1

Topological Properties
Globularity: 0.0134274	Sterimol/B1: 2.37635	Sterimol/B2: 2.37893	Sterimol/B3: 3.93762
Sterimol/B4: 5.308	Sterimol/L: 14.6925

Surface and Volume Properties
Accessible surface: 440.814	Positive charged surface: 284.444	Negative charged surface: 156.37	Volume: 199.375
Hydrophobic surface: 308.993	Hydrophilic surface: 131.821

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.