MMsINC Database Search


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MMsINC code: MMs00546915

Type: Neutral
Formula: C₂₃H₂₉NO₅

SMILES:

O1CCC(CC1)(C(=O)NCCc1cc(OC)c(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C23H29NO5/c1-26-19-7-5-18(6-8-19)23(11-14-29-15-12-23)22(25)24-13-10-17-4-9-20(27-2)21(16-17)28-3/h4-9,16H,10-15H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.77 kcal/mol

Physical Properties
Molecular Weight: 399.487 g/mol	logS: -4.01713	SlogP: 3.11947	Reactive groups: 0

Topological Properties
Globularity: 0.0860199	Sterimol/B1: 2.30303	Sterimol/B2: 2.47059	Sterimol/B3: 4.9968
Sterimol/B4: 10.0931	Sterimol/L: 18.4956

Surface and Volume Properties
Accessible surface: 705.09	Positive charged surface: 549.363	Negative charged surface: 155.727	Volume: 393.875
Hydrophobic surface: 644.557	Hydrophilic surface: 60.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.