MMsINC Database Search


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MMsINC code: MMs03002905

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(C)C)CCCC(=O)[O-]

InChI:

InChI=1/C14H19NO3/c1-10(2)11-6-8-12(9-7-11)15-13(16)4-3-5-14(17)18/h6-10H,3-5H2,1-2H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6937 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -3.31323	SlogP: 1.6687	Reactive groups: 0

Topological Properties
Globularity: 0.033559	Sterimol/B1: 2.38786	Sterimol/B2: 3.80837	Sterimol/B3: 3.82862
Sterimol/B4: 4.90981	Sterimol/L: 17.9343

Surface and Volume Properties
Accessible surface: 515.318	Positive charged surface: 321.462	Negative charged surface: 193.856	Volume: 252.375
Hydrophobic surface: 335.186	Hydrophilic surface: 180.132

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:

MMs03002904
PUBCHEM-ZINC03158920