MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02548471

Type: Ionized
Formula: C₁₄H₁₈NO₅-

SMILES:

O(C)c1cc(C(=O)[O-])c(cc1)CNC(OC(C)(C)C)=O

InChI:

InChI=1/C14H19NO5/c1-14(2,3)20-13(18)15-8-9-5-6-10(19-4)7-11(9)12(16)17/h5-7H,8H2,1-4H3,(H,15,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.589 kcal/mol

Physical Properties
Molecular Weight: 280.3 g/mol	logS: -2.86969	SlogP: 1.3498	Reactive groups: 0

Topological Properties
Globularity: 0.107745	Sterimol/B1: 3.16141	Sterimol/B2: 3.58019	Sterimol/B3: 4.75118
Sterimol/B4: 5.8149	Sterimol/L: 15.6058

Surface and Volume Properties
Accessible surface: 528.732	Positive charged surface: 346.362	Negative charged surface: 182.37	Volume: 267.875
Hydrophobic surface: 358.065	Hydrophilic surface: 170.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02548470
OAKWOOD-ZINC04242190