MMsINC Database Search


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MMsINC code: MMs02265859

Type: Neutral
Formula: C₂₀H₂₇NO₄

SMILES:

OC1CCCCC1C(O)CC1CC(=O)N(Cc2ccccc2)C(=O)C1

InChI:

InChI=1/C20H27NO4/c22-17-9-5-4-8-16(17)18(23)10-15-11-19(24)21(20(25)12-15)13-14-6-2-1-3-7-14/h1-3,6-7,15-18,22-23H,4-5,8-13H2/t16-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9364 kcal/mol

Physical Properties
Molecular Weight: 345.439 g/mol	logS: -2.94373	SlogP: 2.5203	Reactive groups: 0

Topological Properties
Globularity: 0.0824866	Sterimol/B1: 2.67748	Sterimol/B2: 3.05514	Sterimol/B3: 4.57958
Sterimol/B4: 5.94942	Sterimol/L: 17.221

Surface and Volume Properties
Accessible surface: 599.602	Positive charged surface: 406.677	Negative charged surface: 192.925	Volume: 343
Hydrophobic surface: 464.297	Hydrophilic surface: 135.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.