MMsINC Database Search


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MMsINC code: MMs02678130

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C)c1c2c(ccc1OC)c(cnc2)Cc1ccccc1

InChI:

InChI=1/C18H17NO2/c1-20-17-9-8-15-14(10-13-6-4-3-5-7-13)11-19-12-16(15)18(17)21-2/h3-9,11-12H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.725 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -3.90831	SlogP: 3.84277	Reactive groups: 0

Topological Properties
Globularity: 0.084283	Sterimol/B1: 2.0281	Sterimol/B2: 3.37903	Sterimol/B3: 3.76571
Sterimol/B4: 7.99688	Sterimol/L: 13.8757

Surface and Volume Properties
Accessible surface: 513.947	Positive charged surface: 371.742	Negative charged surface: 133.536	Volume: 280.75
Hydrophobic surface: 484.079	Hydrophilic surface: 29.868

Pharmacophoric Properties
Hydrogen bond donors: 0	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.