MMsINC Database Search


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MMsINC code: MMs01650170

Type: Neutral
Formula: C₂₃H₁₆N₂O₅

SMILES:

O=C1c2c(cccc2NC(=O)COC(=O)c2cc(N)ccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C23H16N2O5/c24-14-6-3-5-13(11-14)23(29)30-12-19(26)25-18-10-4-9-17-20(18)22(28)16-8-2-1-7-15(16)21(17)27/h1-11H,12,24H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.883 kcal/mol

Physical Properties
Molecular Weight: 400.39 g/mol	logS: -5.98404	SlogP: 2.8397	Reactive groups: 0

Topological Properties
Globularity: 0.0104242	Sterimol/B1: 2.42573	Sterimol/B2: 3.50222	Sterimol/B3: 3.61035
Sterimol/B4: 7.75485	Sterimol/L: 21.0011

Surface and Volume Properties
Accessible surface: 649.295	Positive charged surface: 366.626	Negative charged surface: 282.669	Volume: 358.5
Hydrophobic surface: 454.639	Hydrophilic surface: 194.656

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.