MMsINC Database Search


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MMsINC code: MMs00629942

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C(=O)c1ccccc1NC(=O)C)C(C(=O)c1ccccc1)CC

InChI:

InChI=1/C19H19NO4/c1-3-17(18(22)14-9-5-4-6-10-14)24-19(23)15-11-7-8-12-16(15)20-13(2)21/h4-12,17H,3H2,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7212 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.60429	SlogP: 3.4633	Reactive groups: 0

Topological Properties
Globularity: 0.0656649	Sterimol/B1: 2.46779	Sterimol/B2: 3.71826	Sterimol/B3: 5.08684
Sterimol/B4: 7.18225	Sterimol/L: 15.8691

Surface and Volume Properties
Accessible surface: 575.447	Positive charged surface: 328.699	Negative charged surface: 246.748	Volume: 313.625
Hydrophobic surface: 473.969	Hydrophilic surface: 101.478

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.