MMsINC Database Search


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MMsINC code: MMs02344020

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O(C(=O)c1c(n2c(-c3c(C=C2)cccc3)c1C(OC)=O)-c1ccccc1)C

InChI:

InChI=1/C22H17NO4/c1-26-21(24)17-18(22(25)27-2)20-16-11-7-6-8-14(16)12-13-23(20)19(17)15-9-4-3-5-10-15/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2004 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -5.6709	SlogP: 4.3366	Reactive groups: 0

Topological Properties
Globularity: 0.0550523	Sterimol/B1: 2.27021	Sterimol/B2: 2.48603	Sterimol/B3: 4.23654
Sterimol/B4: 9.60252	Sterimol/L: 14.9813

Surface and Volume Properties
Accessible surface: 595.985	Positive charged surface: 352.766	Negative charged surface: 243.219	Volume: 339.125
Hydrophobic surface: 522.924	Hydrophilic surface: 73.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.