MMsINC Database Search


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MMsINC code: MMs00507765

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C24H23NO4/c1-3-28-24(27)23-16(2)25(22-11-9-19(26)15-21(22)23)12-13-29-20-10-8-17-6-4-5-7-18(17)14-20/h4-11,14-15,26H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7612 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -5.95177	SlogP: 5.33062	Reactive groups: 0

Topological Properties
Globularity: 0.095618	Sterimol/B1: 2.14886	Sterimol/B2: 2.85498	Sterimol/B3: 5.80533
Sterimol/B4: 9.97498	Sterimol/L: 18.6451

Surface and Volume Properties
Accessible surface: 699.258	Positive charged surface: 406.385	Negative charged surface: 278.006	Volume: 381.625
Hydrophobic surface: 580.377	Hydrophilic surface: 118.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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.