MMsINC Database Search


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MMsINC code: MMs01698954

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O1CCOc2c1cc(cc2)C(NC(=O)Cc1ccc(OC)cc1)C(C)C

InChI:

InChI=1/C21H25NO4/c1-14(2)21(16-6-9-18-19(13-16)26-11-10-25-18)22-20(23)12-15-4-7-17(24-3)8-5-15/h4-9,13-14,21H,10-12H2,1-3H3,(H,22,23)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.77 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.39111	SlogP: 3.61787	Reactive groups: 0

Topological Properties
Globularity: 0.0608847	Sterimol/B1: 2.534	Sterimol/B2: 3.27818	Sterimol/B3: 4.64606
Sterimol/B4: 7.20543	Sterimol/L: 20.136

Surface and Volume Properties
Accessible surface: 632.233	Positive charged surface: 460.983	Negative charged surface: 171.249	Volume: 352.875
Hydrophobic surface: 546.185	Hydrophilic surface: 86.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.