MMsINC Database Search


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MMsINC code: MMs00059252

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9749 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.22917	SlogP: 2.72822	Reactive groups: 0

Topological Properties
Globularity: 0.0700204	Sterimol/B1: 2.09345	Sterimol/B2: 4.68259	Sterimol/B3: 5.13456
Sterimol/B4: 5.79006	Sterimol/L: 12.9751

Surface and Volume Properties
Accessible surface: 470.345	Positive charged surface: 304.234	Negative charged surface: 160.411	Volume: 230.125
Hydrophobic surface: 357.558	Hydrophilic surface: 112.787

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.