MMsINC Database Search


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MMsINC code: MMs01493563

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

Oc1ccc(cc1)C(OC(C(=O)Nc1ccc(cc1)C)c1ccccc1)=O

InChI:

InChI=1/C22H19NO4/c1-15-7-11-18(12-8-15)23-21(25)20(16-5-3-2-4-6-16)27-22(26)17-9-13-19(24)14-10-17/h2-14,20,24H,1H3,(H,23,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.789 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.64291	SlogP: 4.33292	Reactive groups: 0

Topological Properties
Globularity: 0.067796	Sterimol/B1: 2.67156	Sterimol/B2: 3.9523	Sterimol/B3: 3.99956
Sterimol/B4: 9.47097	Sterimol/L: 17.9592

Surface and Volume Properties
Accessible surface: 649.943	Positive charged surface: 365.348	Negative charged surface: 284.595	Volume: 349.25
Hydrophobic surface: 539.546	Hydrophilic surface: 110.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.