MMsINC Database Search


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MMsINC code: MMs02254669

Type: Ionized
Formula: C₁₅H₁₈NO₆-

SMILES:

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

InChI:

InChI=1/C15H19NO6/c1-2-21-14(19)12(8-9-13(17)18)16-15(20)22-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,20)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.659 kcal/mol

Physical Properties
Molecular Weight: 308.31 g/mol	logS: -2.68319	SlogP: 0.641	Reactive groups: 0

Topological Properties
Globularity: 0.0519944	Sterimol/B1: 2.36678	Sterimol/B2: 3.27201	Sterimol/B3: 3.6569
Sterimol/B4: 9.7463	Sterimol/L: 16.5883

Surface and Volume Properties
Accessible surface: 595.697	Positive charged surface: 352.017	Negative charged surface: 243.68	Volume: 286.5
Hydrophobic surface: 389.033	Hydrophilic surface: 206.664

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:

MMs02254668
NCID-ZINC01601793