MMsINC Database Search


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MMsINC code: MMs00918485

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)C)c1cc2c(n(CC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C22H23NO4/c1-5-23-15(4)20(22(25)26-6-2)18-13-17(11-12-19(18)23)27-21(24)16-9-7-14(3)8-10-16/h7-13H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.369 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.50631	SlogP: 4.94034	Reactive groups: 0

Topological Properties
Globularity: 0.057854	Sterimol/B1: 2.4141	Sterimol/B2: 2.53512	Sterimol/B3: 4.95238
Sterimol/B4: 10.4043	Sterimol/L: 17.7264

Surface and Volume Properties
Accessible surface: 684.873	Positive charged surface: 412.291	Negative charged surface: 267.124	Volume: 364.375
Hydrophobic surface: 572.297	Hydrophilic surface: 112.576

Pharmacophoric Properties
Hydrogen bond donors: 0	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.