MMsINC Database Search


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MMsINC code: MMs02875563

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O=C(NO)c1ccccc1-c1ccccc1CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.988 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -5.88635	SlogP: 3.81517	Reactive groups: 0

Topological Properties
Globularity: 0.574129	Sterimol/B1: 5.03919	Sterimol/B2: 5.50079	Sterimol/B3: 5.54247
Sterimol/B4: 6.06255	Sterimol/L: 11.6224

Surface and Volume Properties
Accessible surface: 508.468	Positive charged surface: 320.482	Negative charged surface: 186.89	Volume: 273.375
Hydrophobic surface: 387.368	Hydrophilic surface: 121.1

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: no related molecules available.