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MMsINC code: MMs00541052

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O(C(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C21H17NO4/c23-20(26-15-11-9-14(10-12-15)21(24)25)13-22-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22/h1-12,20,23H,13H2,(H,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2404 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -4.90778	SlogP: 4.1565	Reactive groups: 0

Topological Properties
Globularity: 0.102686	Sterimol/B1: 3.14679	Sterimol/B2: 3.21215	Sterimol/B3: 5.16182
Sterimol/B4: 8.68842	Sterimol/L: 16.3717

Surface and Volume Properties
Accessible surface: 596.952	Positive charged surface: 316.232	Negative charged surface: 269.863	Volume: 328.25
Hydrophobic surface: 469.689	Hydrophilic surface: 127.263

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs00541053
CHEMBLOCK-ZINC03904789