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MMsINC code: MMs00816193

Type: Neutral
Formula: C₂₀H₃₁NO₃

SMILES:

O(C(=O)c1ccccc1)C1CC(C)(C)C(O)CC1CN(CC)CC

InChI:

InChI=1/C20H31NO3/c1-5-21(6-2)14-16-12-18(22)20(3,4)13-17(16)24-19(23)15-10-8-7-9-11-15/h7-11,16-18,22H,5-6,12-14H2,1-4H3/t16-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5053 kcal/mol

Physical Properties
Molecular Weight: 333.472 g/mol	logS: -3.3504	SlogP: 3.3509	Reactive groups: 0

Topological Properties
Globularity: 0.159552	Sterimol/B1: 2.62687	Sterimol/B2: 2.65301	Sterimol/B3: 4.74381
Sterimol/B4: 10.0562	Sterimol/L: 14.4649

Surface and Volume Properties
Accessible surface: 604.006	Positive charged surface: 412.541	Negative charged surface: 191.465	Volume: 352.625
Hydrophobic surface: 472.493	Hydrophilic surface: 131.513

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

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

MMs00816194
CHEMBRIDGE-ZINC04964904