MMsINC Database Search


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MMsINC code: MMs01632510

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O1c2c(CC1(C)C)cccc2OCC(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C20H23NO4/c1-20(2)11-15-5-4-6-17(19(15)25-20)24-13-18(22)21-12-14-7-9-16(23-3)10-8-14/h4-10H,11-13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7519 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.31478	SlogP: 3.37027	Reactive groups: 0

Topological Properties
Globularity: 0.0400368	Sterimol/B1: 2.48395	Sterimol/B2: 3.36806	Sterimol/B3: 4.27492
Sterimol/B4: 7.57569	Sterimol/L: 20.502

Surface and Volume Properties
Accessible surface: 645.662	Positive charged surface: 443.346	Negative charged surface: 202.316	Volume: 338.5
Hydrophobic surface: 523.085	Hydrophilic surface: 122.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.