MMsINC Database Search


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MMsINC code: MMs01782859

Type: Neutral
Formula: C₂₄H₂₃NO₅

SMILES:

O1c2c(ccc(OCC(=O)c3c4cc(OC)ccc4n(C)c3C)c2)C(=CC1=O)CC

InChI:

InChI=1/C24H23NO5/c1-5-15-10-23(27)30-22-12-17(6-8-18(15)22)29-13-21(26)24-14(2)25(3)20-9-7-16(28-4)11-19(20)24/h6-12H,5,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.24 kcal/mol

Physical Properties
Molecular Weight: 405.45 g/mol	logS: -6.31393	SlogP: 4.82862	Reactive groups: 0

Topological Properties
Globularity: 0.0813331	Sterimol/B1: 2.52616	Sterimol/B2: 4.62186	Sterimol/B3: 6.45065
Sterimol/B4: 7.83539	Sterimol/L: 17.9512

Surface and Volume Properties
Accessible surface: 695.437	Positive charged surface: 434.953	Negative charged surface: 255.897	Volume: 388
Hydrophobic surface: 551.366	Hydrophilic surface: 144.071

Pharmacophoric Properties
Hydrogen bond donors: 0	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.