MMsINC Database Search


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MMsINC code: MMs01014279

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])c1ccc(-n2c3CCC(Cc3cc2C)C)cc1

InChI:

InChI=1/C17H19NO2/c1-11-3-8-16-14(9-11)10-12(2)18(16)15-6-4-13(5-7-15)17(19)20/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,20)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.875 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -3.69324	SlogP: 2.27396	Reactive groups: 0

Topological Properties
Globularity: 0.0549709	Sterimol/B1: 2.37282	Sterimol/B2: 2.56275	Sterimol/B3: 3.48338
Sterimol/B4: 7.8003	Sterimol/L: 15.4743

Surface and Volume Properties
Accessible surface: 503.155	Positive charged surface: 305.573	Negative charged surface: 197.583	Volume: 269.875
Hydrophobic surface: 383.604	Hydrophilic surface: 119.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs01014278
CHEMDIV-ZINC06751328