MMsINC Database Search


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

MMsINC code: MMs02595234

Type: Ionized
Formula: C₁₈H₁₆NO₆-

SMILES:

O1C(Nc2cc(ccc2C)C(=O)[O-])c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C18H17NO6/c1-9-4-5-10(17(20)21)8-12(9)19-16-11-6-7-13(23-2)15(24-3)14(11)18(22)25-16/h4-8,16,19H,1-3H3,(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3681 kcal/mol

Physical Properties
Molecular Weight: 342.327 g/mol	logS: -3.85162	SlogP: 1.75232	Reactive groups: 0

Topological Properties
Globularity: 0.1347	Sterimol/B1: 2.21188	Sterimol/B2: 2.29164	Sterimol/B3: 6.10111
Sterimol/B4: 7.00573	Sterimol/L: 16.7046

Surface and Volume Properties
Accessible surface: 579.139	Positive charged surface: 355.027	Negative charged surface: 224.113	Volume: 308.75
Hydrophobic surface: 411.982	Hydrophilic surface: 167.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02595233
OTAVA-ZINC05375293