MMsINC Database Search


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MMsINC code: MMs00172482

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O=C1C(C(OC)=O)C(CC(Nc2ccccc2C)=C1C(=O)CCC)(C)C

InChI:

InChI=1/C21H27NO4/c1-6-9-16(23)17-15(22-14-11-8-7-10-13(14)2)12-21(3,4)18(19(17)24)20(25)26-5/h7-8,10-11,18,22H,6,9,12H2,1-5H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.243 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.73744	SlogP: 3.81842	Reactive groups: 1

Topological Properties
Globularity: 0.290361	Sterimol/B1: 2.55016	Sterimol/B2: 3.55236	Sterimol/B3: 5.57252
Sterimol/B4: 10.7528	Sterimol/L: 14.2373

Surface and Volume Properties
Accessible surface: 621.278	Positive charged surface: 425.385	Negative charged surface: 195.893	Volume: 358.5
Hydrophobic surface: 507.153	Hydrophilic surface: 114.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.