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MMsINC code: MMs02371380

Type: Ionized
Formula: C₁₆H₂₀NO₃-

SMILES:

O=C(NC(C(C)C)CCc1ccccc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C16H21NO3/c1-12(2)14(17-15(18)10-11-16(19)20)9-8-13-6-4-3-5-7-13/h3-7,10-12,14H,8-9H2,1-2H3,(H,17,18)(H,19,20)/p-1/b11-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7857 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -3.28711	SlogP: 1.06607	Reactive groups: 0

Topological Properties
Globularity: 0.0974677	Sterimol/B1: 2.42855	Sterimol/B2: 3.15937	Sterimol/B3: 3.74343
Sterimol/B4: 9.68104	Sterimol/L: 15.2914

Surface and Volume Properties
Accessible surface: 554.757	Positive charged surface: 305.214	Negative charged surface: 249.543	Volume: 283.75
Hydrophobic surface: 373.34	Hydrophilic surface: 181.417

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02371378
NCID-ZINC01848497