MMsINC Database Search


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MMsINC code: MMs00623503

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(CC(=O)n1cc(c2c1cccc2)C(OC)=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C20H19NO4/c1-13-8-14(2)10-15(9-13)25-12-19(22)21-11-17(20(23)24-3)16-6-4-5-7-18(16)21/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0511 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.13039	SlogP: 3.76394	Reactive groups: 0

Topological Properties
Globularity: 0.00762914	Sterimol/B1: 2.51279	Sterimol/B2: 2.51895	Sterimol/B3: 3.81805
Sterimol/B4: 8.78163	Sterimol/L: 17.0955

Surface and Volume Properties
Accessible surface: 622.599	Positive charged surface: 374.101	Negative charged surface: 242.5	Volume: 328.375
Hydrophobic surface: 532.789	Hydrophilic surface: 89.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.