MMsINC Database Search


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MMsINC code: MMs01246976

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1

InChI:

InChI=1/C24H21NO5/c1-2-29-21-15-9-8-14-20(21)25-22(26)16-30-24(28)19-13-7-6-12-18(19)23(27)17-10-4-3-5-11-17/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)=130.979 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.21344	SlogP: 4.1118	Reactive groups: 0

Topological Properties
Globularity: 0.0382697	Sterimol/B1: 2.82436	Sterimol/B2: 3.91669	Sterimol/B3: 4.33081
Sterimol/B4: 9.37031	Sterimol/L: 16.9129

Surface and Volume Properties
Accessible surface: 713.537	Positive charged surface: 424.012	Negative charged surface: 289.525	Volume: 386
Hydrophobic surface: 596.91	Hydrophilic surface: 116.627

Pharmacophoric Properties
Hydrogen bond donors: 1	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.