MMsINC Database Search


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MMsINC code: MMs01947595

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O1c2c(cccc2C)C(=O)c2c1cc(OCC(=O)Nc1cccc(C)c1C)cc2O

InChI:

InChI=1/C24H21NO5/c1-13-6-5-9-18(15(13)3)25-21(27)12-29-16-10-19(26)22-20(11-16)30-24-14(2)7-4-8-17(24)23(22)28/h4-11,26H,12H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.075 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.48636	SlogP: 4.67166	Reactive groups: 0

Topological Properties
Globularity: 0.0140001	Sterimol/B1: 2.36887	Sterimol/B2: 3.63998	Sterimol/B3: 5.06266
Sterimol/B4: 5.06513	Sterimol/L: 21.5345

Surface and Volume Properties
Accessible surface: 676.886	Positive charged surface: 411.893	Negative charged surface: 264.993	Volume: 377
Hydrophobic surface: 558.041	Hydrophilic surface: 118.845

Pharmacophoric Properties
Hydrogen bond donors: 2	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.