MMsINC Database Search


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MMsINC code: MMs00622930

Type: Ionized
Formula: C₁₅H₂₀NO₃-

SMILES:

O=C([O-])c1ccc(NC(=O)C(CCC)CCC)cc1

InChI:

InChI=1/C15H21NO3/c1-3-5-11(6-4-2)14(17)16-13-9-7-12(8-10-13)15(18)19/h7-11H,3-6H2,1-2H3,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5397 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -4.2886	SlogP: 2.205	Reactive groups: 0

Topological Properties
Globularity: 0.0718663	Sterimol/B1: 2.14344	Sterimol/B2: 2.72209	Sterimol/B3: 3.74041
Sterimol/B4: 9.23897	Sterimol/L: 14.9429

Surface and Volume Properties
Accessible surface: 534.353	Positive charged surface: 323.789	Negative charged surface: 210.564	Volume: 271.75
Hydrophobic surface: 373.826	Hydrophilic surface: 160.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00622929
CHEMBRIDGE-ZINC00461177