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MMsINC code: MMs02342573

Type: Neutral
Formula: C₂₇H₁₇NO₅

SMILES:

O1c2cc(NC(=O)c3ccccc3-c3ccccc3C(O)=O)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C27H17NO5/c29-25(21-10-4-1-7-17(21)18-8-2-5-11-22(18)26(30)31)28-16-13-14-20-19-9-3-6-12-23(19)27(32)33-24(20)15-16/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)=166.561 kcal/mol

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

Topological Properties
Globularity: 0.0910357	Sterimol/B1: 4.57774	Sterimol/B2: 4.94045	Sterimol/B3: 5.07791
Sterimol/B4: 6.77753	Sterimol/L: 18.1124

Surface and Volume Properties
Accessible surface: 674.145	Positive charged surface: 355.089	Negative charged surface: 308.56	Volume: 394
Hydrophobic surface: 532.211	Hydrophilic surface: 141.934

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

MMs02342574
NCID-ZINC01717020