MMsINC Database Search


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MMsINC code: MMs02878885

Type: Ionized
Formula: C₁₅H₂₀NO₃-

SMILES:

O=C(Nc1ccc(cc1)CCCC)CCCC(=O)[O-]

InChI:

InChI=1/C15H21NO3/c1-2-3-5-12-8-10-13(11-9-12)16-14(17)6-4-7-15(18)19/h8-11H,2-7H2,1H3,(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)=24.2795 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -3.82845	SlogP: 1.88787	Reactive groups: 0

Topological Properties
Globularity: 0.0317645	Sterimol/B1: 2.29172	Sterimol/B2: 3.09715	Sterimol/B3: 4.58443
Sterimol/B4: 4.82128	Sterimol/L: 20.1429

Surface and Volume Properties
Accessible surface: 553.934	Positive charged surface: 356.32	Negative charged surface: 197.614	Volume: 269.5
Hydrophobic surface: 390.087	Hydrophilic surface: 163.847

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:

MMs02878884
PUBCHEM-ZINC02166038