MMsINC Database Search


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MMsINC code: MMs01368881

Type: Neutral
Formula: C₂₃H₂₇NO₃

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)CC(=O)NC1CCCCCC1

InChI:

InChI=1/C23H27NO3/c25-21(24-20-15-9-1-2-10-16-20)17-27-23(26)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20,22H,1-2,9-10,15-17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.67 kcal/mol

Physical Properties
Molecular Weight: 365.473 g/mol	logS: -5.62947	SlogP: 4.2007	Reactive groups: 0

Topological Properties
Globularity: 0.0607362	Sterimol/B1: 2.10545	Sterimol/B2: 3.60574	Sterimol/B3: 4.24187
Sterimol/B4: 8.43326	Sterimol/L: 18.8118

Surface and Volume Properties
Accessible surface: 670.918	Positive charged surface: 437.28	Negative charged surface: 233.638	Volume: 370.75
Hydrophobic surface: 602.553	Hydrophilic surface: 68.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.