MMsINC Database Search


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MMsINC code: MMs03216880

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O(C)c1cc2c([nH]cc2CCOC(=O)C)cc1

InChI:

InChI=1/C13H15NO3/c1-9(15)17-6-5-10-8-14-13-4-3-11(16-2)7-12(10)13/h3-4,7-8,14H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5585 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.17572	SlogP: 2.28207	Reactive groups: 0

Topological Properties
Globularity: 0.0437852	Sterimol/B1: 3.33935	Sterimol/B2: 3.38147	Sterimol/B3: 3.59906
Sterimol/B4: 6.53662	Sterimol/L: 14.5539

Surface and Volume Properties
Accessible surface: 475.829	Positive charged surface: 325.032	Negative charged surface: 146.495	Volume: 229.625
Hydrophobic surface: 370.265	Hydrophilic surface: 105.564

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.