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MMsINC code: MMs02650087

Type: Neutral
Formula: C₁₈H₁₃NO₆

SMILES:

O1c2c(C=C(C(=O)Nc3ccccc3C(O)=O)C1=O)cccc2OC

InChI:

InChI=1/C18H13NO6/c1-24-14-8-4-5-10-9-12(18(23)25-15(10)14)16(20)19-13-7-3-2-6-11(13)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.93 kcal/mol

Physical Properties
Molecular Weight: 339.303 g/mol	logS: -4.7968	SlogP: 2.3345	Reactive groups: 0

Topological Properties
Globularity: 0.010361	Sterimol/B1: 2.47305	Sterimol/B2: 2.77081	Sterimol/B3: 3.31401
Sterimol/B4: 6.74809	Sterimol/L: 16.733

Surface and Volume Properties
Accessible surface: 558.541	Positive charged surface: 339.155	Negative charged surface: 219.386	Volume: 295
Hydrophobic surface: 388.838	Hydrophilic surface: 169.703

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02650088
PUBCHEM-ZINC00281314