MMsINC Database Search


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MMsINC code: MMs01014280

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(=O)c1ccc(-n2c3CCCCCc3cc2C)cc1

InChI:

InChI=1/C17H19NO2/c1-12-11-14-5-3-2-4-6-16(14)18(12)15-9-7-13(8-10-15)17(19)20/h7-11H,2-6H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7783 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.43279	SlogP: 3.75276	Reactive groups: 0

Topological Properties
Globularity: 0.0836933	Sterimol/B1: 2.11958	Sterimol/B2: 2.19574	Sterimol/B3: 4.06759
Sterimol/B4: 7.90571	Sterimol/L: 14.4725

Surface and Volume Properties
Accessible surface: 499.633	Positive charged surface: 339.462	Negative charged surface: 160.171	Volume: 273.625
Hydrophobic surface: 394.71	Hydrophilic surface: 104.923

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

MMs01014281
CHEMDIV-ZINC06751329