MMsINC Database Search


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MMsINC code: MMs00500054

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1C(CCc2ccccc2)(C)C(O)(N(Cc2ccccc2)C1=O)C

InChI:

InChI=1/C20H23NO3/c1-19(14-13-16-9-5-3-6-10-16)20(2,23)21(18(22)24-19)15-17-11-7-4-8-12-17/h3-12,23H,13-15H2,1-2H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8517 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.18966	SlogP: 4.00517	Reactive groups: 0

Topological Properties
Globularity: 0.139093	Sterimol/B1: 2.20702	Sterimol/B2: 4.07102	Sterimol/B3: 4.42235
Sterimol/B4: 8.65586	Sterimol/L: 14.0173

Surface and Volume Properties
Accessible surface: 565.594	Positive charged surface: 335.129	Negative charged surface: 230.464	Volume: 326
Hydrophobic surface: 466.903	Hydrophilic surface: 98.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.