MMsINC Database Search


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MMsINC code: MMs00766339

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC(=O)Nc1c(cccc1CC)CC)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H23NO4/c1-4-14-7-6-8-15(5-2)19(14)21-18(22)13-25-17-11-9-16(10-12-17)20(23)24-3/h6-12H,4-5,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.45 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.1648	SlogP: 3.61544	Reactive groups: 0

Topological Properties
Globularity: 0.0458732	Sterimol/B1: 2.428	Sterimol/B2: 2.76455	Sterimol/B3: 4.51486
Sterimol/B4: 9.15393	Sterimol/L: 19.223

Surface and Volume Properties
Accessible surface: 635.88	Positive charged surface: 414.649	Negative charged surface: 221.231	Volume: 342
Hydrophobic surface: 514.986	Hydrophilic surface: 120.894

Pharmacophoric Properties
Hydrogen bond donors: 1	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.