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MMsINC code: MMs01058829

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O1c2c3CN(COc3ccc2C2=C(CCC2)C1=O)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C21H17NO5/c23-20(24)12-3-1-4-13(9-12)22-10-17-18(26-11-22)8-7-15-14-5-2-6-16(14)21(25)27-19(15)17/h1,3-4,7-9H,2,5-6,10-11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.54 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.10096	SlogP: 3.8642	Reactive groups: 0

Topological Properties
Globularity: 0.015262	Sterimol/B1: 2.62837	Sterimol/B2: 2.73125	Sterimol/B3: 3.24794
Sterimol/B4: 7.50895	Sterimol/L: 19.0334

Surface and Volume Properties
Accessible surface: 581.385	Positive charged surface: 358.046	Negative charged surface: 223.339	Volume: 324.375
Hydrophobic surface: 402.975	Hydrophilic surface: 178.41

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01058830
CHEMDIV-ZINC06900568