MMsINC Database Search


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MMsINC code: MMs00110248

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1OC)CC(=O)NNC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C18H20N2O5/c1-23-14-6-4-5-13(11-14)18(22)20-19-17(21)10-12-7-8-15(24-2)16(9-12)25-3/h4-9,11H,10H2,1-3H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.15 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.79601	SlogP: 1.71607	Reactive groups: 0

Topological Properties
Globularity: 0.0619544	Sterimol/B1: 3.71804	Sterimol/B2: 4.34545	Sterimol/B3: 4.53971
Sterimol/B4: 4.99213	Sterimol/L: 20.7128

Surface and Volume Properties
Accessible surface: 632.211	Positive charged surface: 458.711	Negative charged surface: 173.5	Volume: 322.375
Hydrophobic surface: 507.578	Hydrophilic surface: 124.633

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.