MMsINC Database Search


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MMsINC code: MMs01469795

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1ccccc1C(OCC(=O)N1CCc2c1cccc2)=O

InChI:

InChI=1/C24H21NO4/c26-23(25-15-14-19-10-4-6-12-21(19)25)17-29-24(27)20-11-5-7-13-22(20)28-16-18-8-2-1-3-9-18/h1-13H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.8 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -5.6592	SlogP: 4.27807	Reactive groups: 0

Topological Properties
Globularity: 0.0319936	Sterimol/B1: 2.56362	Sterimol/B2: 3.61687	Sterimol/B3: 3.62287
Sterimol/B4: 11.3093	Sterimol/L: 15.5428

Surface and Volume Properties
Accessible surface: 689.216	Positive charged surface: 412.684	Negative charged surface: 276.532	Volume: 374
Hydrophobic surface: 617.139	Hydrophilic surface: 72.077

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.