MMsINC Database Search


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MMsINC code: MMs02625646

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O1c2c(ccc3c2cccc3)C(=O)C=C1N1CCCCC1

InChI:

InChI=1/C18H17NO2/c20-16-12-17(19-10-4-1-5-11-19)21-18-14-7-3-2-6-13(14)8-9-15(16)18/h2-3,6-9,12H,1,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.145 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -5.36647	SlogP: 3.7422	Reactive groups: 1

Topological Properties
Globularity: 0.0309896	Sterimol/B1: 2.8449	Sterimol/B2: 3.03824	Sterimol/B3: 3.35489
Sterimol/B4: 7.91666	Sterimol/L: 14.355

Surface and Volume Properties
Accessible surface: 500.986	Positive charged surface: 310.042	Negative charged surface: 179.873	Volume: 273.25
Hydrophobic surface: 448.271	Hydrophilic surface: 52.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.