MMsINC Database Search


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MMsINC code: MMs01244219

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(=O)NC(Cc1ccccc1)C(OC)=O)c1cc(ccc1)C

InChI:

InChI=1/C19H21NO4/c1-14-7-6-10-16(11-14)24-13-18(21)20-17(19(22)23-2)12-15-8-4-3-5-9-15/h3-11,17H,12-13H2,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4863 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.31929	SlogP: 2.27429	Reactive groups: 0

Topological Properties
Globularity: 0.0811992	Sterimol/B1: 2.44215	Sterimol/B2: 5.40974	Sterimol/B3: 5.96865
Sterimol/B4: 7.00104	Sterimol/L: 15.9069

Surface and Volume Properties
Accessible surface: 626.214	Positive charged surface: 393.905	Negative charged surface: 232.309	Volume: 325.25
Hydrophobic surface: 553.592	Hydrophilic surface: 72.622

Pharmacophoric Properties
Hydrogen bond donors: 1	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.