MMsINC Database Search


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

MMsINC code: MMs01779843

Type: Neutral
Formula: C₂₀H₁₇NO₇

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C20H17NO7/c1-26-18(23)12-7-8-14(19(24)27-2)15(9-12)21-17(22)16-10-11-5-3-4-6-13(11)20(25)28-16/h3-9,16H,10H2,1-2H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.516 kcal/mol

Physical Properties
Molecular Weight: 383.356 g/mol	logS: -4.71037	SlogP: 1.97997	Reactive groups: 0

Topological Properties
Globularity: 0.015584	Sterimol/B1: 2.42977	Sterimol/B2: 3.19802	Sterimol/B3: 3.29708
Sterimol/B4: 9.96642	Sterimol/L: 18.8629

Surface and Volume Properties
Accessible surface: 631.416	Positive charged surface: 417.591	Negative charged surface: 213.825	Volume: 339
Hydrophobic surface: 473.945	Hydrophilic surface: 157.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.