MMsINC Database Search


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MMsINC code: MMs01008930

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(CC)c1c(cccc1OC)C(=O)NCC1(CCCC1)c1ccccc1

InChI:

InChI=1/C22H27NO3/c1-3-26-20-18(12-9-13-19(20)25-2)21(24)23-16-22(14-7-8-15-22)17-10-5-4-6-11-17/h4-6,9-13H,3,7-8,14-16H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.651 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -5.12029	SlogP: 4.3357	Reactive groups: 0

Topological Properties
Globularity: 0.104031	Sterimol/B1: 2.4267	Sterimol/B2: 2.72663	Sterimol/B3: 5.73463
Sterimol/B4: 9.07563	Sterimol/L: 15.9849

Surface and Volume Properties
Accessible surface: 638.295	Positive charged surface: 448.384	Negative charged surface: 189.911	Volume: 363.125
Hydrophobic surface: 588.777	Hydrophilic surface: 49.518

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.