MMsINC Database Search


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MMsINC code: MMs01569800

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cc(C(OC(C(=O)Nc2ccc(cc2)CC)C)=O)c(O)cc1

InChI:

InChI=1/C19H21NO5/c1-4-13-5-7-14(8-6-13)20-18(22)12(2)25-19(23)16-11-15(24-3)9-10-17(16)21/h5-12,21H,4H2,1-3H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3755 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.76782	SlogP: 3.14717	Reactive groups: 0

Topological Properties
Globularity: 0.0446191	Sterimol/B1: 2.86399	Sterimol/B2: 4.13487	Sterimol/B3: 4.92804
Sterimol/B4: 6.45508	Sterimol/L: 18.517

Surface and Volume Properties
Accessible surface: 637.854	Positive charged surface: 419.613	Negative charged surface: 218.241	Volume: 329.375
Hydrophobic surface: 479.5	Hydrophilic surface: 158.354

Pharmacophoric Properties
Hydrogen bond donors: 2	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.