MMsINC Database Search


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MMsINC code: MMs01487750

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)c2cc(ccc2)C#N)cc1OC

InChI:

InChI=1/C18H16N2O5/c1-23-15-8-13(18(22)25-3)14(9-16(15)24-2)20-17(21)12-6-4-5-11(7-12)10-19/h4-9H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.797 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -4.18829	SlogP: 2.61438	Reactive groups: 0

Topological Properties
Globularity: 0.0325982	Sterimol/B1: 3.16435	Sterimol/B2: 3.17853	Sterimol/B3: 6.2188
Sterimol/B4: 7.03949	Sterimol/L: 17.3186

Surface and Volume Properties
Accessible surface: 601.84	Positive charged surface: 423.195	Negative charged surface: 178.645	Volume: 312.75
Hydrophobic surface: 449.5	Hydrophilic surface: 152.34

Pharmacophoric Properties
Hydrogen bond donors: 1	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.