MMsINC Database Search


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MMsINC code: MMs01658959

Type: Neutral
Formula: C₂₃H₂₉NO₆

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(OCC(=O)N(Cc1ccccc1)C)=O

InChI:

InChI=1/C23H29NO6/c1-5-27-19-13-18(14-20(28-6-2)22(19)29-7-3)23(26)30-16-21(25)24(4)15-17-11-9-8-10-12-17/h8-14H,5-7,15-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.475 kcal/mol

Physical Properties
Molecular Weight: 415.486 g/mol	logS: -4.73386	SlogP: 3.9645	Reactive groups: 0

Topological Properties
Globularity: 0.0574577	Sterimol/B1: 2.55772	Sterimol/B2: 4.11053	Sterimol/B3: 4.18305
Sterimol/B4: 10.4273	Sterimol/L: 19.2097

Surface and Volume Properties
Accessible surface: 772.417	Positive charged surface: 546.778	Negative charged surface: 225.639	Volume: 414.25
Hydrophobic surface: 618.172	Hydrophilic surface: 154.245

Pharmacophoric Properties
Hydrogen bond donors: 0	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.