MMsINC Database Search


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MMsINC code: MMs00909776

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CC)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H19NO4/c1-3-15-4-13-20(23-14-15)16-5-7-18(8-6-16)22(25)27-19-11-9-17(10-12-19)21(24)26-2/h4-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.314 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.6934	SlogP: 4.31677	Reactive groups: 0

Topological Properties
Globularity: 0.020442	Sterimol/B1: 2.86895	Sterimol/B2: 3.71022	Sterimol/B3: 3.80043
Sterimol/B4: 3.87202	Sterimol/L: 23.5395

Surface and Volume Properties
Accessible surface: 661.286	Positive charged surface: 409.018	Negative charged surface: 247.373	Volume: 350
Hydrophobic surface: 549.306	Hydrophilic surface: 111.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.