MMsINC Database Search


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MMsINC code: MMs02819629

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

Oc1cc2cc(COC(=O)C)c(nc2cc1)C

InChI:

InChI=1/C13H13NO3/c1-8-11(7-17-9(2)15)5-10-6-12(16)3-4-13(10)14-8/h3-6,16H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3159 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.31395	SlogP: 2.57832	Reactive groups: 0

Topological Properties
Globularity: 0.018148	Sterimol/B1: 2.22442	Sterimol/B2: 2.35376	Sterimol/B3: 2.50164
Sterimol/B4: 7.7756	Sterimol/L: 13.4884

Surface and Volume Properties
Accessible surface: 456.905	Positive charged surface: 271.381	Negative charged surface: 179.933	Volume: 221
Hydrophobic surface: 340.923	Hydrophilic surface: 115.982

Pharmacophoric Properties
Hydrogen bond donors: 1	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.