MMsINC Database Search


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MMsINC code: MMs02570456

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(C(C(OC(CC)C)=O)C)c1ccc(cc1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C22H27NO4/c1-6-15(3)26-22(25)17(5)27-19-12-10-18(11-13-19)21(24)23-20-9-7-8-14(2)16(20)4/h7-13,15,17H,6H2,1-5H3,(H,23,24)/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.933 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -5.63121	SlogP: 4.66474	Reactive groups: 0

Topological Properties
Globularity: 0.0292094	Sterimol/B1: 2.83097	Sterimol/B2: 3.75878	Sterimol/B3: 4.89718
Sterimol/B4: 4.91399	Sterimol/L: 21.6798

Surface and Volume Properties
Accessible surface: 685.757	Positive charged surface: 420.812	Negative charged surface: 264.945	Volume: 376.875
Hydrophobic surface: 558.758	Hydrophilic surface: 126.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.