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MMsINC code: MMs02221421

Type: Neutral
Formula: C₂₀H₂₇NO₃

SMILES:

O(C(=O)C(O)(C1CCCC=C1)c1ccccc1)C1CCN(CC1)C

InChI:

InChI=1/C20H27NO3/c1-21-14-12-18(13-15-21)24-19(22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2,4-6,8-10,17-18,23H,3,7,11-15H2,1H3/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.79 kcal/mol

Physical Properties
Molecular Weight: 329.44 g/mol	logS: -3.33784	SlogP: 3.1794	Reactive groups: 0

Topological Properties
Globularity: 0.0787244	Sterimol/B1: 3.66704	Sterimol/B2: 3.76496	Sterimol/B3: 5.96764
Sterimol/B4: 5.99376	Sterimol/L: 15.1444

Surface and Volume Properties
Accessible surface: 592.336	Positive charged surface: 439.252	Negative charged surface: 153.084	Volume: 337.5
Hydrophobic surface: 526.688	Hydrophilic surface: 65.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02221422
NCID-ZINC01558446