MMsINC Database Search


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MMsINC code: MMs01755690

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)Nc1ccccc1C(OCC)=O)cccc2

InChI:

InChI=1/C20H18N2O5/c1-3-27-20(26)12-8-4-6-10-14(12)21-18(24)16-17(23)13-9-5-7-11-15(13)22(2)19(16)25/h4-11,23H,3H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9743 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.49824	SlogP: 2.7475	Reactive groups: 0

Topological Properties
Globularity: 0.102564	Sterimol/B1: 2.54397	Sterimol/B2: 3.59909	Sterimol/B3: 5.18404
Sterimol/B4: 9.45183	Sterimol/L: 16.288

Surface and Volume Properties
Accessible surface: 617.907	Positive charged surface: 387.662	Negative charged surface: 230.245	Volume: 336.125
Hydrophobic surface: 475.57	Hydrophilic surface: 142.337

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.