MMsINC Database Search


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MMsINC code: MMs00424048

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C(C)C)c1ccccc1CN1c2c(cccc2C)C(O)(CC(=O)C)C1=O

InChI:

InChI=1/C22H25NO4/c1-14(2)27-19-11-6-5-9-17(19)13-23-20-15(3)8-7-10-18(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)=158.986 kcal/mol

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

Topological Properties
Globularity: 0.194817	Sterimol/B1: 3.39972	Sterimol/B2: 4.47617	Sterimol/B3: 4.60691
Sterimol/B4: 7.29383	Sterimol/L: 13.3965

Surface and Volume Properties
Accessible surface: 559.826	Positive charged surface: 350.48	Negative charged surface: 209.346	Volume: 359.625
Hydrophobic surface: 465.282	Hydrophilic surface: 94.544

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.