MMsINC Database Search


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MMsINC code: MMs01621557

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1c2c(CC1(C)C)cccc2OCC(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1326 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.32587	SlogP: 3.13774	Reactive groups: 0

Topological Properties
Globularity: 0.0379199	Sterimol/B1: 2.38735	Sterimol/B2: 2.70093	Sterimol/B3: 4.60398
Sterimol/B4: 8.16928	Sterimol/L: 18.9059

Surface and Volume Properties
Accessible surface: 631.893	Positive charged surface: 407.45	Negative charged surface: 224.443	Volume: 329.625
Hydrophobic surface: 523.274	Hydrophilic surface: 108.619

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

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.