MMsINC Database Search


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MMsINC code: MMs00484325

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(OC)=O)CO

InChI:

InChI=1/C19H19NO5/c1-24-18(22)17(10-21)20-19(23)25-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-17,21H,10-11H2,1H3,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2612 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.29827	SlogP: 2.059	Reactive groups: 0

Topological Properties
Globularity: 0.0324229	Sterimol/B1: 2.47071	Sterimol/B2: 3.88304	Sterimol/B3: 4.85507
Sterimol/B4: 6.46865	Sterimol/L: 17.9232

Surface and Volume Properties
Accessible surface: 606.797	Positive charged surface: 397.783	Negative charged surface: 200.508	Volume: 319.875
Hydrophobic surface: 479.977	Hydrophilic surface: 126.82

Pharmacophoric Properties
Hydrogen bond donors: 2	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.