MMsINC Database Search


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

MMsINC code: MMs01737797

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

O1c2c(ccc(OC(C(O)=O)C)c2)C(=CC1=O)CC

InChI:

InChI=1/C14H14O5/c1-3-9-6-13(15)19-12-7-10(4-5-11(9)12)18-8(2)14(16)17/h4-8H,3H2,1-2H3,(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4767 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -3.99005	SlogP: 2.2509	Reactive groups: 0

Topological Properties
Globularity: 0.053971	Sterimol/B1: 2.22633	Sterimol/B2: 2.88446	Sterimol/B3: 4.07023
Sterimol/B4: 6.83775	Sterimol/L: 14.4502

Surface and Volume Properties
Accessible surface: 472.639	Positive charged surface: 274.173	Negative charged surface: 198.465	Volume: 238.75
Hydrophobic surface: 261.073	Hydrophilic surface: 211.566

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01737798
IBS-ZINC00489337