MMsINC Database Search


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MMsINC code: MMs01037384

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

o1cc(c2cc(ccc12)C)CC(=O)Nc1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C22H23NO4/c1-3-4-11-26-22(25)16-6-8-18(9-7-16)23-21(24)13-17-14-27-20-10-5-15(2)12-19(17)20/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0673 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -6.76152	SlogP: 4.87929	Reactive groups: 0

Topological Properties
Globularity: 0.0457144	Sterimol/B1: 3.75486	Sterimol/B2: 4.21709	Sterimol/B3: 4.2814
Sterimol/B4: 6.32514	Sterimol/L: 21.2603

Surface and Volume Properties
Accessible surface: 689.761	Positive charged surface: 440.691	Negative charged surface: 246.285	Volume: 363
Hydrophobic surface: 579.57	Hydrophilic surface: 110.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.