MMsINC Database Search


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MMsINC code: MMs00643811

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C)c1ccc(OC)cc1C(=O)c1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C22H25NO4/c1-26-18-12-13-20(27-2)19(14-18)21(24)15-8-10-16(11-9-15)22(25)23-17-6-4-3-5-7-17/h8-14,17H,3-7H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.19 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -5.17572	SlogP: 3.9973	Reactive groups: 0

Topological Properties
Globularity: 0.0975036	Sterimol/B1: 2.14008	Sterimol/B2: 2.83681	Sterimol/B3: 6.21926
Sterimol/B4: 8.09237	Sterimol/L: 18.7295

Surface and Volume Properties
Accessible surface: 665.82	Positive charged surface: 475.596	Negative charged surface: 190.224	Volume: 362.875
Hydrophobic surface: 582.713	Hydrophilic surface: 83.107

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.