MMsINC Database Search


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MMsINC code: MMs01347791

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(CC(OCC(=O)NC(c1ccccc1)c1ccccc1)=O)c1ccccc1C=O

InChI:

InChI=1/C24H21NO5/c26-15-20-13-7-8-14-21(20)29-17-23(28)30-16-22(27)25-24(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-15,24H,16-17H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.635 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -5.55791	SlogP: 3.4224	Reactive groups: 1

Topological Properties
Globularity: 0.0589268	Sterimol/B1: 2.18533	Sterimol/B2: 3.57821	Sterimol/B3: 5.14439
Sterimol/B4: 8.75823	Sterimol/L: 20.1803

Surface and Volume Properties
Accessible surface: 717.8	Positive charged surface: 407.554	Negative charged surface: 310.246	Volume: 386.875
Hydrophobic surface: 572.572	Hydrophilic surface: 145.228

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.