MMsINC Database Search


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MMsINC code: MMs03072723

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.088 kcal/mol

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

Topological Properties
Globularity: 0.379102	Sterimol/B1: 2.28569	Sterimol/B2: 3.09587	Sterimol/B3: 7.90516
Sterimol/B4: 8.92901	Sterimol/L: 14.4527

Surface and Volume Properties
Accessible surface: 608.784	Positive charged surface: 402.713	Negative charged surface: 206.071	Volume: 354.25
Hydrophobic surface: 492.628	Hydrophilic surface: 116.156

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.