MMsINC Database Search


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MMsINC code: MMs00534040

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O1C2(CCCCC2)C(CC1=O)C(=O)Nc1ccc(cc1)C(=O)N1CCOCC1

InChI:

InChI=1/C21H26N2O5/c24-18-14-17(21(28-18)8-2-1-3-9-21)19(25)22-16-6-4-15(5-7-16)20(26)23-10-12-27-13-11-23/h4-7,17H,1-3,8-14H2,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.137 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -3.58514	SlogP: 2.3635	Reactive groups: 0

Topological Properties
Globularity: 0.0575275	Sterimol/B1: 2.58402	Sterimol/B2: 3.7275	Sterimol/B3: 3.84652
Sterimol/B4: 7.21501	Sterimol/L: 17.6278

Surface and Volume Properties
Accessible surface: 629.506	Positive charged surface: 442.574	Negative charged surface: 186.932	Volume: 361.75
Hydrophobic surface: 500.268	Hydrophilic surface: 129.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.