MMsINC Database Search


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MMsINC code: MMs02309362

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C([O-])c1ccc(cc1)CC(NC(=O)C)C

InChI:

InChI=1/C12H15NO3/c1-8(13-9(2)14)7-10-3-5-11(6-4-10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5846 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -2.1569	SlogP: 0.11717	Reactive groups: 0

Topological Properties
Globularity: 0.15437	Sterimol/B1: 2.54373	Sterimol/B2: 3.72118	Sterimol/B3: 3.75584
Sterimol/B4: 6.61882	Sterimol/L: 12.4818

Surface and Volume Properties
Accessible surface: 455.687	Positive charged surface: 246.629	Negative charged surface: 209.057	Volume: 217.625
Hydrophobic surface: 302.799	Hydrophilic surface: 152.888

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:

MMs02309361
NCID-ZINC01673504