MMsINC Database Search


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MMsINC code: MMs03167131

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

O(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C18H19NO5/c20-17(21)16(13-23-11-14-7-3-1-4-8-14)19-18(22)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9834 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -3.77466	SlogP: 1.7809	Reactive groups: 0

Topological Properties
Globularity: 0.0969826	Sterimol/B1: 2.39314	Sterimol/B2: 3.90266	Sterimol/B3: 4.46119
Sterimol/B4: 8.57943	Sterimol/L: 15.9533

Surface and Volume Properties
Accessible surface: 613.945	Positive charged surface: 347.652	Negative charged surface: 266.292	Volume: 314.875
Hydrophobic surface: 474.696	Hydrophilic surface: 139.249

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03167130
PUBCHEM-ZINC04760690