MMsINC Database Search


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MMsINC code: MMs03452028

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

Oc1cc(N)ccc1C(OCc1ccccc1)=O

InChI:

InChI=1/C14H13NO3/c15-11-6-7-12(13(16)8-11)14(17)18-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3102 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.89344	SlogP: 2.5978	Reactive groups: 0

Topological Properties
Globularity: 0.0593038	Sterimol/B1: 3.02626	Sterimol/B2: 3.60796	Sterimol/B3: 3.71765
Sterimol/B4: 5.44501	Sterimol/L: 15.143

Surface and Volume Properties
Accessible surface: 480.036	Positive charged surface: 291.481	Negative charged surface: 188.554	Volume: 233.75
Hydrophobic surface: 340.092	Hydrophilic surface: 139.944

Pharmacophoric Properties
Hydrogen bond donors: 2	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.