MMsINC Database Search


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MMsINC code: MMs02121576

Type: Ionized
Formula: C₁₆H₂₀NO₃-

SMILES:

O=C1N(CCCC)C(C(CC1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H21NO3/c1-2-3-11-17-14(18)10-9-13(16(19)20)15(17)12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3,(H,19,20)/p-1/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4256 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -2.71452	SlogP: 1.6118	Reactive groups: 0

Topological Properties
Globularity: 0.208625	Sterimol/B1: 3.1527	Sterimol/B2: 4.25255	Sterimol/B3: 4.54626
Sterimol/B4: 7.40537	Sterimol/L: 13.4823

Surface and Volume Properties
Accessible surface: 506.995	Positive charged surface: 315.246	Negative charged surface: 191.749	Volume: 278.375
Hydrophobic surface: 387.426	Hydrophilic surface: 119.569

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02121575
KEYORGANICS-ZINC04085406