MMsINC Database Search


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MMsINC code: MMs00003057

Type: Ionized
Formula: C₁₁H₁₂NO₅-

SMILES:

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

InChI:

InChI=1/C11H13NO5/c13-6-9(10(14)15)12-11(16)17-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1832 kcal/mol

Physical Properties
Molecular Weight: 238.219 g/mol	logS: -1.66158	SlogP: -0.71	Reactive groups: 0

Topological Properties
Globularity: 0.0912688	Sterimol/B1: 3.19481	Sterimol/B2: 3.47052	Sterimol/B3: 3.76446
Sterimol/B4: 4.54887	Sterimol/L: 14.4526

Surface and Volume Properties
Accessible surface: 463.761	Positive charged surface: 265.987	Negative charged surface: 197.774	Volume: 214
Hydrophobic surface: 274.111	Hydrophilic surface: 189.65

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:

MMs00003056
ACROSORGANICS-ZINC00051015