MMsINC Database Search


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MMsINC code: MMs01811260

Type: Neutral
Formula: C₂₀H₁₈N₂O₆

SMILES:

O1c2cc(ccc2OC1)CN1C(=O)C(NCc2cc3OCOc3cc2)CC1=O

InChI:

InChI=1/C20H18N2O6/c23-19-7-14(21-8-12-1-3-15-17(5-12)27-10-25-15)20(24)22(19)9-13-2-4-16-18(6-13)28-11-26-16/h1-6,14,21H,7-11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4139 kcal/mol

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -3.28813	SlogP: 2.0941	Reactive groups: 0

Topological Properties
Globularity: 0.0958354	Sterimol/B1: 2.93633	Sterimol/B2: 4.58123	Sterimol/B3: 4.72038
Sterimol/B4: 6.80102	Sterimol/L: 15.4646

Surface and Volume Properties
Accessible surface: 625.041	Positive charged surface: 415.76	Negative charged surface: 209.281	Volume: 338.5
Hydrophobic surface: 423.29	Hydrophilic surface: 201.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.