MMsINC Database Search


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MMsINC code: MMs02634897

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O(C)c1cc2c([nH]c(C)c2CC(OC)=O)cc1

InChI:

InChI=1/C13H15NO3/c1-8-10(7-13(15)17-3)11-6-9(16-2)4-5-12(11)14-8/h4-6,14H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6931 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.48175	SlogP: 2.20039	Reactive groups: 1

Topological Properties
Globularity: 0.0678207	Sterimol/B1: 2.18933	Sterimol/B2: 3.04118	Sterimol/B3: 3.2075
Sterimol/B4: 7.50893	Sterimol/L: 13.1808

Surface and Volume Properties
Accessible surface: 465.499	Positive charged surface: 338.927	Negative charged surface: 122.711	Volume: 229.625
Hydrophobic surface: 396.144	Hydrophilic surface: 69.355

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.