MMsINC Database Search


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MMsINC code: MMs00650517

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)C(=O)COC(=O)c1ccccc1NCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.937 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.10359	SlogP: 4.3773	Reactive groups: 0

Topological Properties
Globularity: 0.0184582	Sterimol/B1: 2.14948	Sterimol/B2: 3.4673	Sterimol/B3: 3.77093
Sterimol/B4: 9.0313	Sterimol/L: 22.4934

Surface and Volume Properties
Accessible surface: 734.619	Positive charged surface: 423.77	Negative charged surface: 310.849	Volume: 384.75
Hydrophobic surface: 604.242	Hydrophilic surface: 130.377

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.