MMsINC Database Search


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MMsINC code: MMs02816390

Type: Neutral
Formula: C₁₈H₁₃NO₇

SMILES:

O1c2c(OC1)cc-1c(C(=O)Nc3c-1cccc3OC(=O)C)c2OC(=O)C

InChI:

InChI=1/C18H13NO7/c1-8(20)25-12-5-3-4-10-11-6-13-16(24-7-23-13)17(26-9(2)21)14(11)18(22)19-15(10)12/h3-6H,7H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.622 kcal/mol

Physical Properties
Molecular Weight: 355.302 g/mol	logS: -4.79789	SlogP: 2.4986	Reactive groups: 0

Topological Properties
Globularity: 0.0440233	Sterimol/B1: 2.73309	Sterimol/B2: 3.91733	Sterimol/B3: 4.13142
Sterimol/B4: 7.40227	Sterimol/L: 15.2841

Surface and Volume Properties
Accessible surface: 558.707	Positive charged surface: 322.16	Negative charged surface: 225.171	Volume: 300
Hydrophobic surface: 389.667	Hydrophilic surface: 169.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.