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MMsINC code: MMs00540992

Type: Neutral
Formula: C₁₉H₃₁NO₂

SMILES:

O(CCC)c1ccc(cc1)C(O)(CCN1CCCCC1)CC

InChI:

InChI=1/C19H31NO2/c1-3-16-22-18-10-8-17(9-11-18)19(21,4-2)12-15-20-13-6-5-7-14-20/h8-11,21H,3-7,12-16H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4405 kcal/mol

Physical Properties
Molecular Weight: 305.462 g/mol	logS: -3.11805	SlogP: 4.2605	Reactive groups: 0

Topological Properties
Globularity: 0.0573738	Sterimol/B1: 2.34071	Sterimol/B2: 2.70228	Sterimol/B3: 4.21024
Sterimol/B4: 8.39661	Sterimol/L: 18.0809

Surface and Volume Properties
Accessible surface: 610.69	Positive charged surface: 471.244	Negative charged surface: 139.446	Volume: 333.125
Hydrophobic surface: 532.102	Hydrophilic surface: 78.588

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00540993
CHEMBLOCK-ZINC03901300