MMsINC Database Search


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MMsINC code: MMs01507973

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cc(ccc1OC)CCC(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C19H21NO5/c1-23-16-9-7-13(11-17(16)24-2)8-10-18(21)20-15-6-4-5-14(12-15)19(22)25-3/h4-7,9,11-12H,8,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1238 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.78075	SlogP: 3.06167	Reactive groups: 0

Topological Properties
Globularity: 0.0453529	Sterimol/B1: 2.92728	Sterimol/B2: 3.94372	Sterimol/B3: 4.3574
Sterimol/B4: 6.21954	Sterimol/L: 20.313

Surface and Volume Properties
Accessible surface: 641.904	Positive charged surface: 473.354	Negative charged surface: 168.55	Volume: 330.125
Hydrophobic surface: 542.663	Hydrophilic surface: 99.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.