MMsINC Database Search


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MMsINC code: MMs00872914

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(C)c1ccccc1C(Oc1c2c(c3n(C)c(C)c(c3c1)C(OCC)=O)cccc2)=O

InChI:

InChI=1/C25H23NO5/c1-5-30-25(28)22-15(2)26(3)23-17-11-7-6-10-16(17)21(14-19(22)23)31-24(27)18-12-8-9-13-20(18)29-4/h6-14H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.19 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.63344	SlogP: 5.40362	Reactive groups: 0

Topological Properties
Globularity: 0.105216	Sterimol/B1: 2.50341	Sterimol/B2: 4.44712	Sterimol/B3: 5.33206
Sterimol/B4: 12.3109	Sterimol/L: 16.6949

Surface and Volume Properties
Accessible surface: 715.704	Positive charged surface: 452.74	Negative charged surface: 248.82	Volume: 398.5
Hydrophobic surface: 630.54	Hydrophilic surface: 85.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.