MMsINC Database Search


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MMsINC code: MMs01574083

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(C)c1cc(ccc1)CNC(=O)COC(=O)c1cc(ccc1)C#N

InChI:

InChI=1/C18H16N2O4/c1-23-16-7-3-5-14(9-16)11-20-17(21)12-24-18(22)15-6-2-4-13(8-15)10-19/h2-9H,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6309 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.10839	SlogP: 2.30648	Reactive groups: 0

Topological Properties
Globularity: 0.0345329	Sterimol/B1: 2.30794	Sterimol/B2: 2.76074	Sterimol/B3: 5.16361
Sterimol/B4: 5.26251	Sterimol/L: 20.8473

Surface and Volume Properties
Accessible surface: 615.31	Positive charged surface: 375.735	Negative charged surface: 239.575	Volume: 309.25
Hydrophobic surface: 432.059	Hydrophilic surface: 183.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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.