MMsINC Database Search


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MMsINC code: MMs01716403

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(Cc1cc(ccc1)C)c1ccccc1C(=O)NCCC(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7392 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.1133	SlogP: 3.13332	Reactive groups: 1

Topological Properties
Globularity: 0.0619971	Sterimol/B1: 2.31889	Sterimol/B2: 2.54331	Sterimol/B3: 6.0601
Sterimol/B4: 10.1031	Sterimol/L: 17.4921

Surface and Volume Properties
Accessible surface: 636.51	Positive charged surface: 421.402	Negative charged surface: 215.108	Volume: 324.875
Hydrophobic surface: 552.127	Hydrophilic surface: 84.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.