MMsINC Database Search


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MMsINC code: MMs03073176

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(C)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1cc(ccc1C)C

InChI:

InChI=1/C22H27NO3/c1-15-7-8-16(2)20(13-15)21(18-5-4-6-19(14-18)26-3)23-11-9-17(10-12-23)22(24)25/h4-8,13-14,17,21H,9-12H2,1-3H3,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4672 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -4.32715	SlogP: 4.29354	Reactive groups: 0

Topological Properties
Globularity: 0.224752	Sterimol/B1: 2.56481	Sterimol/B2: 2.92222	Sterimol/B3: 6.81921
Sterimol/B4: 9.62716	Sterimol/L: 15.2877

Surface and Volume Properties
Accessible surface: 616.63	Positive charged surface: 432.096	Negative charged surface: 184.534	Volume: 358.875
Hydrophobic surface: 515.885	Hydrophilic surface: 100.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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.