MMsINC Database Search


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MMsINC code: MMs00121024

Type: Ionized
Formula: C₁₂H₁₄NO₅-

SMILES:

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

InChI:

InChI=1/C12H15NO5/c1-2-18-10-6-4-3-5-8(10)11(15)13-9(7-14)12(16)17/h3-6,9,14H,2,7H2,1H3,(H,13,15)(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2141 kcal/mol

Physical Properties
Molecular Weight: 252.246 g/mol	logS: -1.96235	SlogP: -1.0741	Reactive groups: 0

Topological Properties
Globularity: 0.0956274	Sterimol/B1: 2.05986	Sterimol/B2: 3.41325	Sterimol/B3: 3.57411
Sterimol/B4: 8.60886	Sterimol/L: 12.235

Surface and Volume Properties
Accessible surface: 461.32	Positive charged surface: 267.993	Negative charged surface: 193.327	Volume: 232.375
Hydrophobic surface: 295.528	Hydrophilic surface: 165.792

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00121023
ASINEX-ZINC00340731