MMsINC Database Search


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MMsINC code: MMs00166096

Type: Neutral
Formula: C₂₄H₃₃NO₄

SMILES:

O1CCC(CC1(C)C)(CCNc1cc(OC)c(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C24H33NO4/c1-23(2)17-24(13-15-29-23,18-6-9-20(26-3)10-7-18)12-14-25-19-8-11-21(27-4)22(16-19)28-5/h6-11,16,25H,12-15,17H2,1-5H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=221.058 kcal/mol

Physical Properties
Molecular Weight: 399.531 g/mol	logS: -4.46218	SlogP: 5.0414	Reactive groups: 0

Topological Properties
Globularity: 0.194088	Sterimol/B1: 2.46802	Sterimol/B2: 4.11729	Sterimol/B3: 5.30482
Sterimol/B4: 10.8232	Sterimol/L: 14.689

Surface and Volume Properties
Accessible surface: 690.956	Positive charged surface: 536.54	Negative charged surface: 154.416	Volume: 404.25
Hydrophobic surface: 610.188	Hydrophilic surface: 80.768

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.