MMsINC Database Search


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MMsINC code: MMs00639324

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O(Cc1cc(ccc1)C(=O)NC1CCCCCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C23H29NO3/c1-2-26-21-12-14-22(15-13-21)27-17-18-8-7-9-19(16-18)23(25)24-20-10-5-3-4-6-11-20/h7-9,12-16,20H,2-6,10-11,17H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9383 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -5.71324	SlogP: 5.3833	Reactive groups: 0

Topological Properties
Globularity: 0.0333114	Sterimol/B1: 2.66687	Sterimol/B2: 2.96607	Sterimol/B3: 4.4527
Sterimol/B4: 7.61446	Sterimol/L: 22.7614

Surface and Volume Properties
Accessible surface: 701.717	Positive charged surface: 468.115	Negative charged surface: 233.602	Volume: 379.75
Hydrophobic surface: 626.186	Hydrophilic surface: 75.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.