MMsINC Database Search


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MMsINC code: MMs02452325

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(O)=O

InChI:

InChI=1/C18H15NO5/c1-12(20)24-15-9-7-13(8-10-15)11-16(18(22)23)19-17(21)14-5-3-2-4-6-14/h2-11H,1H3,(H,19,21)(H,22,23)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.312 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.21964	SlogP: 2.4674	Reactive groups: 0

Topological Properties
Globularity: 0.021097	Sterimol/B1: 2.93505	Sterimol/B2: 3.143	Sterimol/B3: 3.46391
Sterimol/B4: 4.81019	Sterimol/L: 19.3856

Surface and Volume Properties
Accessible surface: 581.236	Positive charged surface: 310.773	Negative charged surface: 270.464	Volume: 298.25
Hydrophobic surface: 436.381	Hydrophilic surface: 144.855

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02452326
NCID-ZINC05339210