MMsINC Database Search


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MMsINC code: MMs01176274

Type: Neutral
Formula: C₂₁H₂₉NO₄

SMILES:

O1CC(CC1)CN(C(=O)c1cc2OCCCOc2cc1)C1CCCCC1

InChI:

InChI=1/C21H29NO4/c23-21(17-7-8-19-20(13-17)26-11-4-10-25-19)22(14-16-9-12-24-15-16)18-5-2-1-3-6-18/h7-8,13,16,18H,1-6,9-12,14-15H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=431.823 kcal/mol

Physical Properties
Molecular Weight: 359.466 g/mol	logS: -3.91711	SlogP: 3.6593	Reactive groups: 0

Topological Properties
Globularity: 0.165776	Sterimol/B1: 4.10503	Sterimol/B2: 4.5971	Sterimol/B3: 4.92005
Sterimol/B4: 6.14679	Sterimol/L: 14.9369

Surface and Volume Properties
Accessible surface: 582.646	Positive charged surface: 450.604	Negative charged surface: 132.041	Volume: 347
Hydrophobic surface: 517.651	Hydrophilic surface: 64.995

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

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Ions/Tautomers related molecules: no related molecules available.