MMsINC Database Search


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MMsINC code: MMs01038558

Type: Neutral
Formula: C₂₃H₂₇NO₅

SMILES:

O1c2c(N(CC1C(OC)=O)C(=O)C(Oc1cc(ccc1C(C)C)C)C)cccc2

InChI:

InChI=1/C23H27NO5/c1-14(2)17-11-10-15(3)12-20(17)28-16(4)22(25)24-13-21(23(26)27-5)29-19-9-7-6-8-18(19)24/h6-12,14,16,21H,13H2,1-5H3/t16-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.468 kcal/mol

Physical Properties
Molecular Weight: 397.471 g/mol	logS: -5.92513	SlogP: 3.85292	Reactive groups: 0

Topological Properties
Globularity: 0.0751979	Sterimol/B1: 2.93959	Sterimol/B2: 3.09564	Sterimol/B3: 4.86135
Sterimol/B4: 10.575	Sterimol/L: 15.3409

Surface and Volume Properties
Accessible surface: 699.455	Positive charged surface: 458.589	Negative charged surface: 240.867	Volume: 387.375
Hydrophobic surface: 571.493	Hydrophilic surface: 127.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.