MMsINC Database Search


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MMsINC code: MMs02692353

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O1C(C(=CC(C(OC)=O)=C1C)C)c1cccnc1

InChI:

InChI=1/C14H15NO3/c1-9-7-12(14(16)17-3)10(2)18-13(9)11-5-4-6-15-8-11/h4-8,13H,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4154 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -1.78926	SlogP: 2.6417	Reactive groups: 0

Topological Properties
Globularity: 0.249685	Sterimol/B1: 2.1474	Sterimol/B2: 3.92682	Sterimol/B3: 4.22341
Sterimol/B4: 7.33883	Sterimol/L: 12.9012

Surface and Volume Properties
Accessible surface: 460.054	Positive charged surface: 321.883	Negative charged surface: 138.171	Volume: 240.125
Hydrophobic surface: 400.591	Hydrophilic surface: 59.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.