MMsINC Database Search


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MMsINC code: MMs02105116

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)CCC(O)c1ncccc1

InChI:

InChI=1/C15H17NO2/c1-18-13-8-5-12(6-9-13)7-10-15(17)14-4-2-3-11-16-14/h2-6,8-9,11,15,17H,7,10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7078 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.1322	SlogP: 2.85187	Reactive groups: 0

Topological Properties
Globularity: 0.0954556	Sterimol/B1: 2.36724	Sterimol/B2: 3.68331	Sterimol/B3: 4.09449
Sterimol/B4: 5.60668	Sterimol/L: 15.8263

Surface and Volume Properties
Accessible surface: 505.153	Positive charged surface: 346.287	Negative charged surface: 158.867	Volume: 250
Hydrophobic surface: 449.984	Hydrophilic surface: 55.169

Pharmacophoric Properties
Hydrogen bond donors: 1	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.