MMsINC Database Search


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MMsINC code: MMs02740499

Type: Ionized
Formula: C₁₄H₁₆NO₃-

SMILES:

O=C(Nc1cc(ccc1)C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C14H17NO3/c16-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(17)18/h4,7-10H,1-3,5-6H2,(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)=33.1624 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -3.67134	SlogP: 1.5689	Reactive groups: 0

Topological Properties
Globularity: 0.0482897	Sterimol/B1: 2.42629	Sterimol/B2: 2.81284	Sterimol/B3: 3.56039
Sterimol/B4: 6.51049	Sterimol/L: 15.1184

Surface and Volume Properties
Accessible surface: 475.788	Positive charged surface: 288.748	Negative charged surface: 187.04	Volume: 241.625
Hydrophobic surface: 352.058	Hydrophilic surface: 123.73

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:

MMs02740498
PUBCHEM-ZINC00874521