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MMsINC code: MMs01345361

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)-c1ccc(cc1)C(OCC(=O)Nc1ccccc1C)=O

InChI:

InChI=1/C24H21NO5/c1-16-5-3-4-6-22(16)25-23(27)15-29-24(28)20-9-7-18(8-10-20)19-11-13-21(14-12-19)30-17(2)26/h3-14H,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.061 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.70341	SlogP: 4.38282	Reactive groups: 0

Topological Properties
Globularity: 0.011344	Sterimol/B1: 2.35521	Sterimol/B2: 3.92999	Sterimol/B3: 4.18209
Sterimol/B4: 6.0637	Sterimol/L: 23.5467

Surface and Volume Properties
Accessible surface: 712.436	Positive charged surface: 389.993	Negative charged surface: 312.173	Volume: 387.375
Hydrophobic surface: 596.224	Hydrophilic surface: 116.212

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.