MMsINC Database Search


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MMsINC code: MMs00442792

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O(CCOc1ccc(N)cc1)c1ccccc1OC

InChI:

InChI=1/C15H17NO3/c1-17-14-4-2-3-5-15(14)19-11-10-18-13-8-6-12(16)7-9-13/h2-9H,10-11,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7405 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.05124	SlogP: 2.7352	Reactive groups: 0

Topological Properties
Globularity: 0.0450066	Sterimol/B1: 2.35257	Sterimol/B2: 2.48066	Sterimol/B3: 4.22233
Sterimol/B4: 7.11922	Sterimol/L: 16.6471

Surface and Volume Properties
Accessible surface: 532.54	Positive charged surface: 372.067	Negative charged surface: 160.474	Volume: 258.375
Hydrophobic surface: 453.148	Hydrophilic surface: 79.392

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.