MMsINC Database Search


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MMsINC code: MMs00168804

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)NCc3ccc(cc3)C)=C2O)cc1OC

InChI:

InChI=1/C20H20N2O5/c1-11-4-6-12(7-5-11)10-21-19(24)17-18(23)13-8-15(26-2)16(27-3)9-14(13)22-20(17)25/h4-9H,10H2,1-3H3,(H,21,24)(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4655 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.41401	SlogP: 2.81622	Reactive groups: 0

Topological Properties
Globularity: 0.087125	Sterimol/B1: 2.41845	Sterimol/B2: 4.83818	Sterimol/B3: 6.22799
Sterimol/B4: 6.76792	Sterimol/L: 18.8869

Surface and Volume Properties
Accessible surface: 643.559	Positive charged surface: 437.585	Negative charged surface: 205.974	Volume: 345.5
Hydrophobic surface: 482.879	Hydrophilic surface: 160.68

Pharmacophoric Properties
Hydrogen bond donors: 3	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.