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MMsINC code: MMs02457628

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O(CCOc1ccccc1)c1cc2NC=C(C(O)=O)C(=O)c2cc1

InChI:

InChI=1/C18H15NO5/c20-17-14-7-6-13(10-16(14)19-11-15(17)18(21)22)24-9-8-23-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1854 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -3.80819	SlogP: 2.7211	Reactive groups: 1

Topological Properties
Globularity: 0.0256472	Sterimol/B1: 3.0253	Sterimol/B2: 3.11274	Sterimol/B3: 3.27222
Sterimol/B4: 4.97336	Sterimol/L: 19.8684

Surface and Volume Properties
Accessible surface: 582.387	Positive charged surface: 344.244	Negative charged surface: 238.142	Volume: 296.375
Hydrophobic surface: 419.027	Hydrophilic surface: 163.36

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02457629
NCID-ZINC05386327