MMsINC Database Search


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MMsINC code: MMs02082616

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O1c2cc(NC(=O)C(=O)NCCc3ccc(OC)cc3)ccc2OC1

InChI:

InChI=1/C18H18N2O5/c1-23-14-5-2-12(3-6-14)8-9-19-17(21)18(22)20-13-4-7-15-16(10-13)25-11-24-15/h2-7,10H,8-9,11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5007 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -3.59439	SlogP: 1.72127	Reactive groups: 0

Topological Properties
Globularity: 0.0273577	Sterimol/B1: 2.43138	Sterimol/B2: 3.44792	Sterimol/B3: 4.67509
Sterimol/B4: 4.7315	Sterimol/L: 21.3764

Surface and Volume Properties
Accessible surface: 618.798	Positive charged surface: 416.129	Negative charged surface: 202.67	Volume: 315
Hydrophobic surface: 451.916	Hydrophilic surface: 166.882

Pharmacophoric Properties
Hydrogen bond donors: 2	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.