MMsINC Database Search


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MMsINC code: MMs02238069

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C=C

InChI:

InChI=1/C19H19NO4/c1-2-23-18(21)17(13-15-9-5-3-6-10-15)20-19(22)24-14-16-11-7-4-8-12-16/h2-12,17H,1,13-14H2,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.771 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.01682	SlogP: 3.47717	Reactive groups: 1

Topological Properties
Globularity: 0.0607702	Sterimol/B1: 2.51326	Sterimol/B2: 3.32868	Sterimol/B3: 3.64212
Sterimol/B4: 10.9653	Sterimol/L: 16.5413

Surface and Volume Properties
Accessible surface: 626.389	Positive charged surface: 341.576	Negative charged surface: 284.814	Volume: 317.875
Hydrophobic surface: 507.726	Hydrophilic surface: 118.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.