MMsINC Database Search


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MMsINC code: MMs01178013

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)C1CCCCC1)Cc1cc2OCOc2cc1

InChI:

InChI=1/C23H25NO5/c25-23(18-4-2-1-3-5-18)24(12-16-6-8-19-21(10-16)28-14-26-19)13-17-7-9-20-22(11-17)29-15-27-20/h6-11,18H,1-5,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.576 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -4.95764	SlogP: 4.7859	Reactive groups: 0

Topological Properties
Globularity: 0.0877268	Sterimol/B1: 3.5938	Sterimol/B2: 3.82144	Sterimol/B3: 4.16559
Sterimol/B4: 9.2959	Sterimol/L: 15.3735

Surface and Volume Properties
Accessible surface: 639.238	Positive charged surface: 449.859	Negative charged surface: 189.379	Volume: 371.625
Hydrophobic surface: 498.412	Hydrophilic surface: 140.826

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: 0

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Ions/Tautomers related molecules: no related molecules available.