MMsINC Database Search


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MMsINC code: MMs01618492

Type: Neutral
Formula: C₂₁H₂₇NO₃

SMILES:

O(CC(=O)NC(C)c1ccccc1OC)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C21H27NO3/c1-14(2)17-11-10-15(3)12-20(17)25-13-21(23)22-16(4)18-8-6-7-9-19(18)24-5/h6-12,14,16H,13H2,1-5H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6039 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -5.41815	SlogP: 4.47872	Reactive groups: 0

Topological Properties
Globularity: 0.0531816	Sterimol/B1: 1.969	Sterimol/B2: 3.60363	Sterimol/B3: 4.3963
Sterimol/B4: 8.90722	Sterimol/L: 16.807

Surface and Volume Properties
Accessible surface: 663.442	Positive charged surface: 451.037	Negative charged surface: 212.406	Volume: 358.375
Hydrophobic surface: 563.543	Hydrophilic surface: 99.899

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.