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MMsINC code: MMs03257492

Type: Neutral
Formula: C₂₃H₃₁NO₅

SMILES:

Oc1ccc(cc1)C1C(C(OC(C)(C)C)=O)C(=NC(C)=C1C(OC(C)(C)C)=O)C

InChI:

InChI=1/C23H31NO5/c1-13-17(20(26)28-22(3,4)5)19(15-9-11-16(25)12-10-15)18(14(2)24-13)21(27)29-23(6,7)8/h9-12,17,19,25H,1-8H3/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.624 kcal/mol

Physical Properties
Molecular Weight: 401.503 g/mol	logS: -4.63924	SlogP: 4.5239	Reactive groups: 0

Topological Properties
Globularity: 0.261415	Sterimol/B1: 3.90977	Sterimol/B2: 4.41994	Sterimol/B3: 5.37515
Sterimol/B4: 9.43373	Sterimol/L: 14.0706

Surface and Volume Properties
Accessible surface: 678.221	Positive charged surface: 456.304	Negative charged surface: 221.918	Volume: 399.625
Hydrophobic surface: 506.939	Hydrophilic surface: 171.282

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03257495
PUBCHEM-ZINC05396707