MMsINC Database Search


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MMsINC code: MMs00424007

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C(C)C)c1ccc(cc1)CN1c2c(cc(cc2)C)C(O)(CC(=O)C)C1=O

InChI:

InChI=1/C22H25NO4/c1-14(2)27-18-8-6-17(7-9-18)13-23-20-10-5-15(3)11-19(20)22(26,21(23)25)12-16(4)24/h5-11,14,26H,12-13H2,1-4H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7065 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.56809	SlogP: 4.07362	Reactive groups: 1

Topological Properties
Globularity: 0.140722	Sterimol/B1: 2.23163	Sterimol/B2: 2.94837	Sterimol/B3: 6.70167
Sterimol/B4: 9.05025	Sterimol/L: 16.6603

Surface and Volume Properties
Accessible surface: 644.632	Positive charged surface: 408.279	Negative charged surface: 236.353	Volume: 363.625
Hydrophobic surface: 513.308	Hydrophilic surface: 131.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.