MMsINC Database Search


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MMsINC code: MMs00412802

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O1CCC(CC1)(CNC(=O)c1ccc(OCCCC)cc1)c1ccccc1

InChI:

InChI=1/C23H29NO3/c1-2-3-15-27-21-11-9-19(10-12-21)22(25)24-18-23(13-16-26-17-14-23)20-7-5-4-6-8-20/h4-12H,2-3,13-18H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3291 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -4.8991	SlogP: 4.3437	Reactive groups: 0

Topological Properties
Globularity: 0.0784747	Sterimol/B1: 4.02648	Sterimol/B2: 5.13804	Sterimol/B3: 5.42877
Sterimol/B4: 5.87445	Sterimol/L: 19.1076

Surface and Volume Properties
Accessible surface: 673.252	Positive charged surface: 458.741	Negative charged surface: 214.511	Volume: 378.875
Hydrophobic surface: 597.86	Hydrophilic surface: 75.392

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.