MMsINC Database Search


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MMsINC code: MMs01277485

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O1c2c(OCC1Cn1c(ccc1C)C)cccc2

InChI:

InChI=1/C15H17NO2/c1-11-7-8-12(2)16(11)9-13-10-17-14-5-3-4-6-15(14)18-13/h3-8,13H,9-10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6169 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.39283	SlogP: 3.21134	Reactive groups: 0

Topological Properties
Globularity: 0.143211	Sterimol/B1: 2.35274	Sterimol/B2: 2.56557	Sterimol/B3: 4.78707
Sterimol/B4: 6.57976	Sterimol/L: 13.1834

Surface and Volume Properties
Accessible surface: 465.493	Positive charged surface: 298.598	Negative charged surface: 166.895	Volume: 248.125
Hydrophobic surface: 446.218	Hydrophilic surface: 19.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.