MMsINC Database Search


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MMsINC code: MMs00998931

Type: Ionized
Formula: C₁₅H₁₆NO₃-

SMILES:

O=C(NC(C(=O)[O-])c1ccccc1)CCCC#CC

InChI:

InChI=1/C15H17NO3/c1-2-3-4-8-11-13(17)16-14(15(18)19)12-9-6-5-7-10-12/h5-7,9-10,14H,4,8,11H2,1H3,(H,16,17)(H,18,19)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5069 kcal/mol

Physical Properties
Molecular Weight: 258.297 g/mol	logS: -3.31541	SlogP: 0.882908	Reactive groups: 0

Topological Properties
Globularity: 0.0753652	Sterimol/B1: 3.32188	Sterimol/B2: 3.4156	Sterimol/B3: 4.32083
Sterimol/B4: 6.22541	Sterimol/L: 16.0238

Surface and Volume Properties
Accessible surface: 540.244	Positive charged surface: 305.289	Negative charged surface: 234.954	Volume: 263.125
Hydrophobic surface: 379.83	Hydrophilic surface: 160.414

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:

MMs00998930
CHEMDIV-ZINC06562756