MMsINC Database Search


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MMsINC code: MMs00857663

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O(C(=O)c1ccccc1)c1cc2c(n(C(C)C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C22H23NO4/c1-5-26-22(25)20-15(4)23(14(2)3)19-12-11-17(13-18(19)20)27-21(24)16-9-7-6-8-10-16/h6-14H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.452 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.3596	SlogP: 5.02202	Reactive groups: 0

Topological Properties
Globularity: 0.0805192	Sterimol/B1: 2.53536	Sterimol/B2: 2.58058	Sterimol/B3: 4.87402
Sterimol/B4: 11.288	Sterimol/L: 16.7148

Surface and Volume Properties
Accessible surface: 664.944	Positive charged surface: 397.647	Negative charged surface: 262.186	Volume: 361.125
Hydrophobic surface: 538.997	Hydrophilic surface: 125.947

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.