MMsINC Database Search


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MMsINC code: MMs00725190

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(C(=O)c1ccc(cc1)COC(=O)c1ccc(NC(=O)CC)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.523 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.05979	SlogP: 4.8777	Reactive groups: 0

Topological Properties
Globularity: 0.0231927	Sterimol/B1: 2.13695	Sterimol/B2: 3.36014	Sterimol/B3: 4.06173
Sterimol/B4: 9.60952	Sterimol/L: 22.0369

Surface and Volume Properties
Accessible surface: 732.172	Positive charged surface: 428.149	Negative charged surface: 304.023	Volume: 386.125
Hydrophobic surface: 597.297	Hydrophilic surface: 134.875

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.