MMsINC Database Search


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MMsINC code: MMs00649254

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O(CC(OCC)=O)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C22H23NO5/c1-5-27-21(25)13-28-18-10-11-20-19(12-18)22(15(3)24)14(2)23(20)16-6-8-17(26-4)9-7-16/h6-12H,5,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.824 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.85445	SlogP: 4.09202	Reactive groups: 1

Topological Properties
Globularity: 0.037398	Sterimol/B1: 3.41922	Sterimol/B2: 3.82863	Sterimol/B3: 4.28671
Sterimol/B4: 9.24581	Sterimol/L: 19.5331

Surface and Volume Properties
Accessible surface: 689.139	Positive charged surface: 449.126	Negative charged surface: 235.815	Volume: 371
Hydrophobic surface: 565.875	Hydrophilic surface: 123.264

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.