MMsINC Database Search


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MMsINC code: MMs00926063

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O=C1CC(Cc2[nH]c(C(OCCOC)=O)c(c12)C)c1ccccc1

InChI:

InChI=1/C19H21NO4/c1-12-17-15(20-18(12)19(22)24-9-8-23-2)10-14(11-16(17)21)13-6-4-3-5-7-13/h3-7,14,20H,8-11H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9574 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -2.89341	SlogP: 3.03899	Reactive groups: 0

Topological Properties
Globularity: 0.0469588	Sterimol/B1: 1.99044	Sterimol/B2: 3.51261	Sterimol/B3: 4.04542
Sterimol/B4: 8.97229	Sterimol/L: 17.4727

Surface and Volume Properties
Accessible surface: 609.46	Positive charged surface: 424.948	Negative charged surface: 184.512	Volume: 319
Hydrophobic surface: 499.766	Hydrophilic surface: 109.694

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.