MMsINC Database Search


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MMsINC code: MMs00424051

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C(C)C)c1ccc(cc1)CN1c2c(cccc2C)C(O)(CC(=O)C)C1=O

InChI:

InChI=1/C22H25NO4/c1-14(2)27-18-10-8-17(9-11-18)13-23-20-15(3)6-5-7-19(20)22(26,21(23)25)12-16(4)24/h5-11,14,26H,12-13H2,1-4H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.768 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.25464	SlogP: 4.07362	Reactive groups: 1

Topological Properties
Globularity: 0.0872359	Sterimol/B1: 2.7799	Sterimol/B2: 2.83466	Sterimol/B3: 4.86525
Sterimol/B4: 9.44613	Sterimol/L: 16.9335

Surface and Volume Properties
Accessible surface: 632.392	Positive charged surface: 388.959	Negative charged surface: 243.433	Volume: 360.75
Hydrophobic surface: 500.733	Hydrophilic surface: 131.659

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.