MMsINC Database Search


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MMsINC code: MMs03073208

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(CC)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1ccccc1C

InChI:

InChI=1/C22H27NO3/c1-3-26-19-9-6-8-18(15-19)21(20-10-5-4-7-16(20)2)23-13-11-17(12-14-23)22(24)25/h4-10,15,17,21H,3,11-14H2,1-2H3,(H,24,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4154 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -4.18044	SlogP: 4.37522	Reactive groups: 0

Topological Properties
Globularity: 0.135594	Sterimol/B1: 3.42226	Sterimol/B2: 3.85637	Sterimol/B3: 5.51987
Sterimol/B4: 8.62022	Sterimol/L: 17.2024

Surface and Volume Properties
Accessible surface: 634.336	Positive charged surface: 423.866	Negative charged surface: 210.47	Volume: 360.625
Hydrophobic surface: 511.936	Hydrophilic surface: 122.4

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.