MMsINC Database Search


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MMsINC code: MMs00645512

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)C(N(C(=O)Cc1ccccc1)c1c(cccc1C)C)C)C

InChI:

InChI=1/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.165 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.36667	SlogP: 3.44061	Reactive groups: 0

Topological Properties
Globularity: 0.286141	Sterimol/B1: 2.89451	Sterimol/B2: 3.32375	Sterimol/B3: 6.30783
Sterimol/B4: 8.44679	Sterimol/L: 14.5659

Surface and Volume Properties
Accessible surface: 564.814	Positive charged surface: 354.697	Negative charged surface: 210.117	Volume: 330
Hydrophobic surface: 509.601	Hydrophilic surface: 55.213

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.