MMsINC Database Search


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

MMsINC code: MMs03797383

Type: Neutral
Formula: C₁₄H₁₉NO₆

SMILES:

Oc1cc(ccc1O)CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C14H19NO6/c1-14(2,3)21-13(20)15-9(12(18)19)6-8-4-5-10(16)11(17)7-8/h4-5,7,9,16-17H,6H2,1-3H3,(H,15,20)(H,18,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9145 kcal/mol

Physical Properties
Molecular Weight: 297.307 g/mol	logS: -1.92287	SlogP: 1.61817	Reactive groups: 0

Topological Properties
Globularity: 0.135938	Sterimol/B1: 2.42666	Sterimol/B2: 3.38562	Sterimol/B3: 4.84156
Sterimol/B4: 8.10665	Sterimol/L: 13.0467

Surface and Volume Properties
Accessible surface: 541.839	Positive charged surface: 340.467	Negative charged surface: 201.372	Volume: 272
Hydrophobic surface: 276.736	Hydrophilic surface: 265.103

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs03797384
PUBCHEM-ZINC06563385