MMsINC Database Search


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MMsINC code: MMs03963358

Type: Ionized
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C(N1c2c(CCC1C)cccc2)CCCC(=O)[O-]

InChI:

InChI=1/C15H19NO3/c1-11-9-10-12-5-2-3-6-13(12)16(11)14(17)7-4-8-15(18)19/h2-3,5-6,11H,4,7-10H2,1H3,(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2105 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -2.41573	SlogP: 1.27447	Reactive groups: 0

Topological Properties
Globularity: 0.224623	Sterimol/B1: 2.16681	Sterimol/B2: 2.52566	Sterimol/B3: 6.23446
Sterimol/B4: 6.40611	Sterimol/L: 14.5125

Surface and Volume Properties
Accessible surface: 488.177	Positive charged surface: 290.706	Negative charged surface: 197.471	Volume: 258.375
Hydrophobic surface: 348.286	Hydrophilic surface: 139.891

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03963357
VITASM-ZINC04740101