MMsINC Database Search


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MMsINC code: MMs00692546

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O(C(=O)C(C)c1ccc(cc1)CC(C)C)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H25NO3/c1-15(2)12-17-8-10-18(11-9-17)16(3)23(26)27-14-22(25)20-13-24-21-7-5-4-6-19(20)21/h4-11,13,15-16,24H,12,14H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.188 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -6.43858	SlogP: 4.89597	Reactive groups: 0

Topological Properties
Globularity: 0.0282308	Sterimol/B1: 1.969	Sterimol/B2: 4.51171	Sterimol/B3: 4.66248
Sterimol/B4: 5.44548	Sterimol/L: 22.4458

Surface and Volume Properties
Accessible surface: 671.25	Positive charged surface: 410.485	Negative charged surface: 255.542	Volume: 369.375
Hydrophobic surface: 509.183	Hydrophilic surface: 162.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.