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MMsINC code: MMs00014728

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC=C)C(O)=O

InChI:

InChI=1/C20H19NO4/c1-2-7-18(19(22)23)21-20(24)25-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h2-6,8-11,17-18H,1,7,12H2,(H,21,24)(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3617 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.78008	SlogP: 3.5544	Reactive groups: 0

Topological Properties
Globularity: 0.0416004	Sterimol/B1: 2.097	Sterimol/B2: 3.98318	Sterimol/B3: 4.58652
Sterimol/B4: 7.28737	Sterimol/L: 16.2274

Surface and Volume Properties
Accessible surface: 606.331	Positive charged surface: 336.3	Negative charged surface: 260.837	Volume: 325.25
Hydrophobic surface: 426.69	Hydrophilic surface: 179.641

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00014729
ACROSORGANICS-ZINC02574680