MMsINC Database Search


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MMsINC code: MMs02577748

Type: Ionized
Formula: C₁₄H₁₄NO₅-

SMILES:

O=C1N(CC(C1)C(=O)[O-])c1ccccc1C(OCC)=O

InChI:

InChI=1/C14H15NO5/c1-2-20-14(19)10-5-3-4-6-11(10)15-8-9(13(17)18)7-12(15)16/h3-6,9H,2,7-8H2,1H3,(H,17,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5507 kcal/mol

Physical Properties
Molecular Weight: 276.268 g/mol	logS: -2.23345	SlogP: -0.0339	Reactive groups: 0

Topological Properties
Globularity: 0.0991849	Sterimol/B1: 2.30672	Sterimol/B2: 2.72028	Sterimol/B3: 4.64918
Sterimol/B4: 8.97534	Sterimol/L: 11.4162

Surface and Volume Properties
Accessible surface: 481.198	Positive charged surface: 271.231	Negative charged surface: 209.967	Volume: 248.125
Hydrophobic surface: 314.111	Hydrophilic surface: 167.087

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02577747
OTAVA-ZINC01985793