MMsINC Database Search


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MMsINC code: MMs02292118

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C(NC(C(CC)C)C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C14H19NO3/c1-3-10(2)13(14(17)18)15-12(16)9-11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3,(H,15,16)(H,17,18)/p-1/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6312 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -3.09474	SlogP: 0.50987	Reactive groups: 0

Topological Properties
Globularity: 0.0804794	Sterimol/B1: 2.51237	Sterimol/B2: 2.7582	Sterimol/B3: 3.86775
Sterimol/B4: 7.00712	Sterimol/L: 14.3622

Surface and Volume Properties
Accessible surface: 489.151	Positive charged surface: 285.851	Negative charged surface: 203.3	Volume: 252.25
Hydrophobic surface: 351.317	Hydrophilic surface: 137.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02292117
NCID-ZINC01653020