MMsINC Database Search


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MMsINC code: MMs02229094

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C(NC(CCC)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H15NO3/c1-2-6-10(12(15)16)13-11(14)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3909 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -2.8315	SlogP: 0.335	Reactive groups: 0

Topological Properties
Globularity: 0.137446	Sterimol/B1: 2.54819	Sterimol/B2: 3.2876	Sterimol/B3: 4.35157
Sterimol/B4: 7.00591	Sterimol/L: 13.1591

Surface and Volume Properties
Accessible surface: 446.907	Positive charged surface: 247.817	Negative charged surface: 199.09	Volume: 218
Hydrophobic surface: 314.005	Hydrophilic surface: 132.902

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:

MMs02229093
NCID-ZINC01568158