MMsINC Database Search


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MMsINC code: MMs00764374

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1cccc(OC)c1C(O\N=C(\N)/c1ccc(OC)cc1)=O

InChI:

InChI=1/C17H18N2O5/c1-21-12-9-7-11(8-10-12)16(18)19-24-17(20)15-13(22-2)5-4-6-14(15)23-3/h4-10H,1-3H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.083 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.07937	SlogP: 2.1897	Reactive groups: 0

Topological Properties
Globularity: 0.0842147	Sterimol/B1: 2.09397	Sterimol/B2: 5.89124	Sterimol/B3: 5.93168
Sterimol/B4: 5.94486	Sterimol/L: 18.0854

Surface and Volume Properties
Accessible surface: 606.884	Positive charged surface: 435.534	Negative charged surface: 171.35	Volume: 309
Hydrophobic surface: 487.136	Hydrophilic surface: 119.748

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.