MMsINC Database Search


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MMsINC code: MMs01463926

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(OCC(=O)NC(C)c1ccccc1)=O)c1cc(ccc1)C

InChI:

InChI=1/C19H21NO4/c1-14-7-6-10-17(11-14)23-13-19(22)24-12-18(21)20-15(2)16-8-4-3-5-9-16/h3-11,15H,12-13H2,1-2H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1172 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.58503	SlogP: 2.88992	Reactive groups: 1

Topological Properties
Globularity: 0.0233757	Sterimol/B1: 2.88764	Sterimol/B2: 3.66805	Sterimol/B3: 3.80135
Sterimol/B4: 5.65534	Sterimol/L: 21.272

Surface and Volume Properties
Accessible surface: 642.569	Positive charged surface: 383.298	Negative charged surface: 259.271	Volume: 325
Hydrophobic surface: 531.418	Hydrophilic surface: 111.151

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.