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MMsINC code: MMs02342576

Type: Neutral
Formula: C₂₇H₁₇NO₅

SMILES:

O1c2c(cc(NC(=O)c3ccccc3-c3ccccc3C(O)=O)cc2)-c2c(cccc2)C1=O

InChI:

InChI=1/C27H17NO5/c29-25(20-10-4-1-7-17(20)18-8-2-5-11-21(18)26(30)31)28-16-13-14-24-23(15-16)19-9-3-6-12-22(19)27(32)33-24/h1-15H,(H,28,29)(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.86 kcal/mol

Physical Properties
Molecular Weight: 435.435 g/mol	logS: -9.05733	SlogP: 5.5037	Reactive groups: 0

Topological Properties
Globularity: 0.139671	Sterimol/B1: 2.097	Sterimol/B2: 3.87542	Sterimol/B3: 6.89514
Sterimol/B4: 7.96603	Sterimol/L: 16.3942

Surface and Volume Properties
Accessible surface: 661.121	Positive charged surface: 353.246	Negative charged surface: 296.772	Volume: 395.375
Hydrophobic surface: 520.307	Hydrophilic surface: 140.814

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02342577
NCID-ZINC01717022