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MMsINC code: MMs02360916

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

OC(=O)C(NC(=O)c1ccc(cc1)Cc1ccccc1)CC(O)=O

InChI:

InChI=1/C18H17NO5/c20-16(21)11-15(18(23)24)19-17(22)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6226 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.52099	SlogP: 1.93507	Reactive groups: 0

Topological Properties
Globularity: 0.0739546	Sterimol/B1: 3.05013	Sterimol/B2: 3.91271	Sterimol/B3: 4.51237
Sterimol/B4: 5.76159	Sterimol/L: 16.0137

Surface and Volume Properties
Accessible surface: 579.934	Positive charged surface: 323.357	Negative charged surface: 256.578	Volume: 304.875
Hydrophobic surface: 374.76	Hydrophilic surface: 205.174

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

MMs02360917
NCID-ZINC01746738