MMsINC Database Search


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MMsINC code: MMs02570457

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CC(OC(C)(C)C)=O)c1ccc(cc1)C(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.696 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.42944	SlogP: 4.27624	Reactive groups: 1

Topological Properties
Globularity: 0.0182255	Sterimol/B1: 2.228	Sterimol/B2: 3.34568	Sterimol/B3: 3.77608
Sterimol/B4: 6.901	Sterimol/L: 20.7758

Surface and Volume Properties
Accessible surface: 658.167	Positive charged surface: 403.689	Negative charged surface: 254.478	Volume: 355.75
Hydrophobic surface: 541.185	Hydrophilic surface: 116.982

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.