MMsINC Database Search


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MMsINC code: MMs03912398

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(Nc1cc(C)c(cc1)C)CCCC(=O)[O-]

InChI:

InChI=1/C13H17NO3/c1-9-6-7-11(8-10(9)2)14-12(15)4-3-5-13(16)17/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7715 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.75671	SlogP: 1.16214	Reactive groups: 0

Topological Properties
Globularity: 0.0142145	Sterimol/B1: 2.41726	Sterimol/B2: 2.49585	Sterimol/B3: 3.1536
Sterimol/B4: 5.31678	Sterimol/L: 16.604

Surface and Volume Properties
Accessible surface: 481.352	Positive charged surface: 282.822	Negative charged surface: 198.531	Volume: 235.125
Hydrophobic surface: 337.858	Hydrophilic surface: 143.494

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:

MMs03912397
SIAL-ZINC00397909