MMsINC Database Search


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MMsINC code: MMs01347679

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

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

InChI:

InChI=1/C19H19NO4/c1-13(20-14(2)21)19(23)24-12-18(22)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6158 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -5.03148	SlogP: 2.6041	Reactive groups: 0

Topological Properties
Globularity: 0.0110165	Sterimol/B1: 2.44458	Sterimol/B2: 2.84761	Sterimol/B3: 3.84625
Sterimol/B4: 5.90263	Sterimol/L: 21.1413

Surface and Volume Properties
Accessible surface: 617.344	Positive charged surface: 333.168	Negative charged surface: 272.221	Volume: 318.125
Hydrophobic surface: 478.702	Hydrophilic surface: 138.642

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.