MMsINC Database Search


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MMsINC code: MMs02240197

Type: Ionized
Formula: C₁₅H₁₈NO₆-

SMILES:

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

InChI:

InChI=1/C15H19NO6/c1-2-21-13(17)9-8-12(14(18)19)16-15(20)22-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,20)(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3788 kcal/mol

Physical Properties
Molecular Weight: 308.31 g/mol	logS: -2.68319	SlogP: 0.641	Reactive groups: 1

Topological Properties
Globularity: 0.0596093	Sterimol/B1: 2.30575	Sterimol/B2: 2.98055	Sterimol/B3: 4.42998
Sterimol/B4: 8.96696	Sterimol/L: 17.8236

Surface and Volume Properties
Accessible surface: 598.684	Positive charged surface: 360.745	Negative charged surface: 237.939	Volume: 287.625
Hydrophobic surface: 400.495	Hydrophilic surface: 198.189

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

search links for this molecule:

Parent related molecule:

MMs02240196
NCID-ZINC01583330