MMsINC Database Search


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MMsINC code: MMs01601974

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)COC)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H21NO4/c1-14(16-6-4-3-5-7-16)20-18(21)13-24-19(22)17-10-8-15(9-11-17)12-23-2/h3-11,14H,12-13H2,1-2H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5232 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.15049	SlogP: 3.2291	Reactive groups: 0

Topological Properties
Globularity: 0.0269331	Sterimol/B1: 2.23558	Sterimol/B2: 2.30691	Sterimol/B3: 5.19704
Sterimol/B4: 6.10349	Sterimol/L: 21.3585

Surface and Volume Properties
Accessible surface: 637.501	Positive charged surface: 413.077	Negative charged surface: 224.425	Volume: 325.5
Hydrophobic surface: 523.453	Hydrophilic surface: 114.048

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.