MMsINC Database Search


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MMsINC code: MMs02095739

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(C)c1c2c(nc3CCCCc3c2)c(OC)cc1

InChI:

InChI=1/C15H17NO2/c1-17-13-7-8-14(18-2)15-11(13)9-10-5-3-4-6-12(10)16-15/h7-9H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6847 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.16299	SlogP: 3.13074	Reactive groups: 0

Topological Properties
Globularity: 0.03219	Sterimol/B1: 2.56932	Sterimol/B2: 2.92479	Sterimol/B3: 2.98589
Sterimol/B4: 9.34106	Sterimol/L: 12.1021

Surface and Volume Properties
Accessible surface: 474.957	Positive charged surface: 376.61	Negative charged surface: 92.6645	Volume: 243.625
Hydrophobic surface: 447.43	Hydrophilic surface: 27.527

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.