MMsINC Database Search


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MMsINC code: MMs01731563

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1CCC(CC1)(CNC(=O)c1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-23-18-9-5-6-16(14-18)19(22)21-15-20(10-12-24-13-11-20)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2556 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -3.8549	SlogP: 3.1734	Reactive groups: 0

Topological Properties
Globularity: 0.114337	Sterimol/B1: 3.5843	Sterimol/B2: 4.18614	Sterimol/B3: 4.45731
Sterimol/B4: 6.74923	Sterimol/L: 15.851

Surface and Volume Properties
Accessible surface: 578.095	Positive charged surface: 392.321	Negative charged surface: 185.774	Volume: 326.875
Hydrophobic surface: 520.229	Hydrophilic surface: 57.866

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.