MMsINC Database Search


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MMsINC code: MMs01945886

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O1c2c(cccc2C)C(=O)c2c1cc(OCC(=O)Nc1c(cccc1C)C)cc2O

InChI:

InChI=1/C24H21NO5/c1-13-6-4-7-14(2)22(13)25-20(27)12-29-16-10-18(26)21-19(11-16)30-24-15(3)8-5-9-17(24)23(21)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)=140.006 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.17291	SlogP: 4.67166	Reactive groups: 0

Topological Properties
Globularity: 0.0391183	Sterimol/B1: 2.32769	Sterimol/B2: 3.37928	Sterimol/B3: 6.00208
Sterimol/B4: 6.81832	Sterimol/L: 20.6397

Surface and Volume Properties
Accessible surface: 673.504	Positive charged surface: 411.032	Negative charged surface: 262.472	Volume: 378
Hydrophobic surface: 560.377	Hydrophilic surface: 113.127

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.