MMsINC Database Search


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MMsINC code: MMs00238637

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O1CCOc2c1cc(cc2)C(=O)C1CCN(CC1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO4/c1-15-2-4-17(5-3-15)22(25)23-10-8-16(9-11-23)21(24)18-6-7-19-20(14-18)27-13-12-26-19/h2-7,14,16H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.506 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -4.55665	SlogP: 3.50132	Reactive groups: 0

Topological Properties
Globularity: 0.0515692	Sterimol/B1: 2.20736	Sterimol/B2: 3.03192	Sterimol/B3: 4.14182
Sterimol/B4: 8.13524	Sterimol/L: 18.9559

Surface and Volume Properties
Accessible surface: 629.69	Positive charged surface: 423.04	Negative charged surface: 206.649	Volume: 351.75
Hydrophobic surface: 548.176	Hydrophilic surface: 81.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.