MMsINC Database Search


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MMsINC code: MMs00768563

Type: Neutral
Formula: C₂₄H₁₉NO₅

SMILES:

O(c1cc(ccc1)COC(=O)CCN1C(=O)c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C24H19NO5/c26-22(13-14-25-23(27)20-11-4-5-12-21(20)24(25)28)29-16-17-7-6-10-19(15-17)30-18-8-2-1-3-9-18/h1-12,15H,13-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6123 kcal/mol

Physical Properties
Molecular Weight: 401.418 g/mol	logS: -5.77543	SlogP: 4.4748	Reactive groups: 1

Topological Properties
Globularity: 0.0422197	Sterimol/B1: 3.18573	Sterimol/B2: 3.22744	Sterimol/B3: 4.85214
Sterimol/B4: 6.5499	Sterimol/L: 21.9424

Surface and Volume Properties
Accessible surface: 701.44	Positive charged surface: 391.023	Negative charged surface: 310.418	Volume: 380.25
Hydrophobic surface: 581.927	Hydrophilic surface: 119.513

Pharmacophoric Properties
Hydrogen bond donors: 0	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.