MMsINC Database Search


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MMsINC code: MMs00561853

Type: Neutral
Formula: C₂₃H₂₇NO₅

SMILES:

O(CCCC)c1ccc(OCCn2c3c(cc(O)cc3)c(C(OC)=O)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1886 kcal/mol

Physical Properties
Molecular Weight: 397.471 g/mol	logS: -4.84126	SlogP: 4.96622	Reactive groups: 0

Topological Properties
Globularity: 0.118432	Sterimol/B1: 4.53074	Sterimol/B2: 5.06368	Sterimol/B3: 5.96204
Sterimol/B4: 7.15461	Sterimol/L: 19.2693

Surface and Volume Properties
Accessible surface: 739.031	Positive charged surface: 487.858	Negative charged surface: 245.492	Volume: 393.75
Hydrophobic surface: 611.485	Hydrophilic surface: 127.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.