MMsINC Database Search


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MMsINC code: MMs02671958

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C(NC(C(C)(C)C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H19NO3/c1-9(14(2,3)4)15-12(16)10-7-5-6-8-11(10)13(17)18/h5-9H,1-4H3,(H,15,16)(H,17,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.199 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -3.02059	SlogP: 1.2145	Reactive groups: 0

Topological Properties
Globularity: 0.126835	Sterimol/B1: 2.31086	Sterimol/B2: 3.49723	Sterimol/B3: 5.24604
Sterimol/B4: 5.48287	Sterimol/L: 13.4679

Surface and Volume Properties
Accessible surface: 462.482	Positive charged surface: 264.229	Negative charged surface: 198.253	Volume: 248.625
Hydrophobic surface: 318.684	Hydrophilic surface: 143.798

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:

MMs02671957
PUBCHEM-ZINC00391517