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MMsINC code: MMs01191595

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O1c2cc(ccc2OC1)C(CC(O)=O)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C20H19NO4/c1-2-21-11-16(14-5-3-4-6-17(14)21)15(10-20(22)23)13-7-8-18-19(9-13)25-12-24-18/h3-9,11,15H,2,10,12H2,1H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3887 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -3.40635	SlogP: 4.2629	Reactive groups: 0

Topological Properties
Globularity: 0.284495	Sterimol/B1: 2.21608	Sterimol/B2: 3.46166	Sterimol/B3: 5.72526
Sterimol/B4: 8.29043	Sterimol/L: 14.0663

Surface and Volume Properties
Accessible surface: 580.012	Positive charged surface: 367.335	Negative charged surface: 207.285	Volume: 319.75
Hydrophobic surface: 409.192	Hydrophilic surface: 170.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01191596
COMGENEX-ZINC06711884