MMsINC Database Search


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MMsINC code: MMs03366605

Type: Ionized
Formula: C₁₅H₂₂NO₂-

SMILES:

O=C([O-])CC(n1c(ccc1C)C)C1CCCCC1

InChI:

InChI=1/C15H23NO2/c1-11-8-9-12(2)16(11)14(10-15(17)18)13-6-4-3-5-7-13/h8-9,13-14H,3-7,10H2,1-2H3,(H,17,18)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3485 kcal/mol

Physical Properties
Molecular Weight: 248.346 g/mol	logS: -2.66147	SlogP: 2.46184	Reactive groups: 0

Topological Properties
Globularity: 0.34474	Sterimol/B1: 2.50885	Sterimol/B2: 3.50268	Sterimol/B3: 5.62681
Sterimol/B4: 6.66667	Sterimol/L: 11.3693

Surface and Volume Properties
Accessible surface: 465.207	Positive charged surface: 299.765	Negative charged surface: 165.442	Volume: 262.5
Hydrophobic surface: 388.671	Hydrophilic surface: 76.536

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

search links for this molecule:

Parent related molecule:

MMs03366604
PUBCHEM-ZINC05737372