MMsINC Database Search


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MMsINC code: MMs00837156

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1CCC(CC1)(CNC(=O)c1ccccc1)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7031 kcal/mol

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

Topological Properties
Globularity: 0.183069	Sterimol/B1: 2.49759	Sterimol/B2: 4.10973	Sterimol/B3: 4.42001
Sterimol/B4: 10.7431	Sterimol/L: 13.1209

Surface and Volume Properties
Accessible surface: 572.619	Positive charged surface: 389.969	Negative charged surface: 182.65	Volume: 325.125
Hydrophobic surface: 515.456	Hydrophilic surface: 57.163

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.