MMsINC Database Search


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MMsINC code: MMs02343863

Type: Ionized
Formula: C₁₂H₁₄NO₅-

SMILES:

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

InChI:

InChI=1/C12H15NO5/c1-12(8-14,10(15)16)13-11(17)18-7-9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,13,17)(H,15,16)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2969 kcal/mol

Physical Properties
Molecular Weight: 252.246 g/mol	logS: -1.98879	SlogP: -0.3199	Reactive groups: 0

Topological Properties
Globularity: 0.0977375	Sterimol/B1: 2.17731	Sterimol/B2: 3.20226	Sterimol/B3: 4.12362
Sterimol/B4: 5.16168	Sterimol/L: 14.6781

Surface and Volume Properties
Accessible surface: 481.753	Positive charged surface: 281.268	Negative charged surface: 200.485	Volume: 233.875
Hydrophobic surface: 299.945	Hydrophilic surface: 181.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02343862
NCID-ZINC01718538