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MMsINC code: MMs01991875

Type: Neutral
Formula: C₁₈H₁₃NO₇

SMILES:

Oc1ccc(cc1)CC(N1C(=O)c2c(ccc(c2)C(O)=O)C1=O)C(O)=O

InChI:

InChI=1/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4278 kcal/mol

Physical Properties
Molecular Weight: 355.302 g/mol	logS: -3.36739	SlogP: 1.38227	Reactive groups: 0

Topological Properties
Globularity: 0.123806	Sterimol/B1: 3.66611	Sterimol/B2: 4.2693	Sterimol/B3: 5.26864
Sterimol/B4: 7.11396	Sterimol/L: 14.2195

Surface and Volume Properties
Accessible surface: 550.563	Positive charged surface: 294.139	Negative charged surface: 256.424	Volume: 303.625
Hydrophobic surface: 261.911	Hydrophilic surface: 288.652

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules

MMs01991876
IFLAB-ZINC02479579