MMsINC Database Search


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MMsINC code: MMs02752830

Type: Neutral
Formula: C₂₃H₃₁NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)NCc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C23H31NO3/c1-22(2,3)18-12-15(13-19(20(18)25)23(4,5)6)14-24-21(26)16-8-10-17(27-7)11-9-16/h8-13,25H,14H2,1-7H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.04 kcal/mol

Physical Properties
Molecular Weight: 369.505 g/mol	logS: -6.3996	SlogP: 5.1922	Reactive groups: 0

Topological Properties
Globularity: 0.151104	Sterimol/B1: 2.42963	Sterimol/B2: 4.71899	Sterimol/B3: 4.75772
Sterimol/B4: 9.76632	Sterimol/L: 16.3468

Surface and Volume Properties
Accessible surface: 682.653	Positive charged surface: 459.976	Negative charged surface: 222.676	Volume: 385.25
Hydrophobic surface: 508.977	Hydrophilic surface: 173.676

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.