MMsINC Database Search


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MMsINC code: MMs00017425

Type: Ionized
Formula: C₁₆H₂₀NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC1(CCc2c(C1)cccc2)C(=O)[O-]

InChI:

InChI=1/C16H21NO4/c1-15(2,3)21-14(20)17-16(13(18)19)9-8-11-6-4-5-7-12(11)10-16/h4-7H,8-10H2,1-3H3,(H,17,20)(H,18,19)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6369 kcal/mol

Physical Properties
Molecular Weight: 290.339 g/mol	logS: -3.29286	SlogP: 1.18864	Reactive groups: 0

Topological Properties
Globularity: 0.1958	Sterimol/B1: 3.16677	Sterimol/B2: 3.29422	Sterimol/B3: 4.46444
Sterimol/B4: 7.412	Sterimol/L: 12.7633

Surface and Volume Properties
Accessible surface: 530.71	Positive charged surface: 325.908	Negative charged surface: 204.803	Volume: 284.125
Hydrophobic surface: 385.417	Hydrophilic surface: 145.293

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:

MMs00017424
ACROSORGANICS-ZINC04262326