MMsINC Database Search


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MMsINC code: MMs01584303

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

Oc1ccccc1C(OC(C(=O)Nc1ccc(NC(=O)C)cc1)C)=O

InChI:

InChI=1/C18H18N2O5/c1-11(25-18(24)15-5-3-4-6-16(15)22)17(23)20-14-9-7-13(8-10-14)19-12(2)21/h3-11,22H,1-2H3,(H,19,21)(H,20,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.785 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -3.93775	SlogP: 2.5346	Reactive groups: 0

Topological Properties
Globularity: 0.0295699	Sterimol/B1: 2.24105	Sterimol/B2: 2.39901	Sterimol/B3: 4.57384
Sterimol/B4: 7.21762	Sterimol/L: 20.1231

Surface and Volume Properties
Accessible surface: 620.369	Positive charged surface: 365.14	Negative charged surface: 255.229	Volume: 317.875
Hydrophobic surface: 439.338	Hydrophilic surface: 181.031

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.