MMsINC Database Search


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MMsINC code: MMs02404667

Type: Ionized
Formula: C₁₄H₁₆NO₃-

SMILES:

O=C([O-])C(NC(=O)\C=C/c1ccccc1)C(C)C

InChI:

InChI=1/C14H17NO3/c1-10(2)13(14(17)18)15-12(16)9-8-11-6-4-3-5-7-11/h3-10,13H,1-2H3,(H,15,16)(H,17,18)/p-1/b9-8-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6095 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -3.02387	SlogP: 0.5905	Reactive groups: 0

Topological Properties
Globularity: 0.0858469	Sterimol/B1: 2.02608	Sterimol/B2: 3.36636	Sterimol/B3: 4.80991
Sterimol/B4: 5.47767	Sterimol/L: 14.0504

Surface and Volume Properties
Accessible surface: 481.818	Positive charged surface: 267.684	Negative charged surface: 214.134	Volume: 248.5
Hydrophobic surface: 342.797	Hydrophilic surface: 139.021

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:

MMs02404666
NCID-ZINC04777436