MMsINC Database Search


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MMsINC code: MMs03882407

Type: Ionized
Formula: C₁₈H₁₈NO₆-

SMILES:

O(Cc1ccccc1)C(=O)NC(C(O)(O)c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C18H19NO6/c20-16(21)11-15(18(23,24)14-9-5-2-6-10-14)19-17(22)25-12-13-7-3-1-4-8-13/h1-10,15,23-24H,11-12H2,(H,19,22)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9049 kcal/mol

Physical Properties
Molecular Weight: 344.343 g/mol	logS: -3.16482	SlogP: 0.8369	Reactive groups: 0

Topological Properties
Globularity: 0.0489966	Sterimol/B1: 3.54872	Sterimol/B2: 3.94521	Sterimol/B3: 4.43005
Sterimol/B4: 5.27549	Sterimol/L: 18.6541

Surface and Volume Properties
Accessible surface: 586.7	Positive charged surface: 307.535	Negative charged surface: 279.165	Volume: 313.75
Hydrophobic surface: 419.775	Hydrophilic surface: 166.925

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03882406
PUBCHEM-ZINC06864207