MMsINC Database Search


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MMsINC code: MMs01603714

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1ccccc1C(OCC(=O)NC(CCC)c1ccccc1)=O

InChI:

InChI=1/C19H21NO4/c1-2-8-16(14-9-4-3-5-10-14)20-18(22)13-24-19(23)15-11-6-7-12-17(15)21/h3-7,9-12,16,21H,2,8,13H2,1H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.221 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.38933	SlogP: 3.3021	Reactive groups: 0

Topological Properties
Globularity: 0.0638949	Sterimol/B1: 2.14364	Sterimol/B2: 2.52535	Sterimol/B3: 5.0291
Sterimol/B4: 8.07551	Sterimol/L: 18.0449

Surface and Volume Properties
Accessible surface: 619.853	Positive charged surface: 386.979	Negative charged surface: 232.874	Volume: 322.375
Hydrophobic surface: 491.348	Hydrophilic surface: 128.505

Pharmacophoric Properties
Hydrogen bond donors: 2	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.