MMsINC Database Search


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MMsINC code: MMs00743117

Type: Neutral
Formula: C₁₈H₁₂N₂O₅

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C18H12N2O5/c21-15-14(16(22)20-18(24)19-15)10-11-6-8-13(9-7-11)25-17(23)12-4-2-1-3-5-12/h1-10H,(H2,19,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7826 kcal/mol

Physical Properties
Molecular Weight: 336.303 g/mol	logS: -4.92516	SlogP: 1.6552	Reactive groups: 0

Topological Properties
Globularity: 0.0259715	Sterimol/B1: 2.68938	Sterimol/B2: 3.35361	Sterimol/B3: 3.52244
Sterimol/B4: 4.66133	Sterimol/L: 18.4952

Surface and Volume Properties
Accessible surface: 563.291	Positive charged surface: 303.061	Negative charged surface: 260.231	Volume: 292.125
Hydrophobic surface: 349.005	Hydrophilic surface: 214.286

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: no related molecules available.