MMsINC Database Search


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MMsINC code: MMs02570606

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CC(OCCCC)=O)c1ccc(cc1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C21H25NO4/c1-3-5-14-25-20(23)15-26-18-12-10-17(11-13-18)21(24)22-19-9-7-6-8-16(19)4-2/h6-13H,3-5,14-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0197 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.53331	SlogP: 4.22337	Reactive groups: 1

Topological Properties
Globularity: 0.0105233	Sterimol/B1: 2.59185	Sterimol/B2: 3.17613	Sterimol/B3: 3.72912
Sterimol/B4: 7.04098	Sterimol/L: 23.1424

Surface and Volume Properties
Accessible surface: 691.472	Positive charged surface: 441.132	Negative charged surface: 250.34	Volume: 358.375
Hydrophobic surface: 568.627	Hydrophilic surface: 122.845

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.