MMsINC Database Search


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MMsINC code: MMs01607342

Type: Neutral
Formula: C₂₀H₂₇NO₃

SMILES:

O(CC(=O)NC12CC3CC(C1)CC(C2)C3)c1ccc(OCC)cc1

InChI:

InChI=1/C20H27NO3/c1-2-23-17-3-5-18(6-4-17)24-13-19(22)21-20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,14-16H,2,7-13H2,1H3,(H,21,22)/t14-,15+,16-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.904 kcal/mol

Physical Properties
Molecular Weight: 329.44 g/mol	logS: -4.8119	SlogP: 3.5491	Reactive groups: 0

Topological Properties
Globularity: 0.0369634	Sterimol/B1: 3.07093	Sterimol/B2: 3.62341	Sterimol/B3: 3.62604
Sterimol/B4: 5.27033	Sterimol/L: 19.2617

Surface and Volume Properties
Accessible surface: 606.521	Positive charged surface: 448.098	Negative charged surface: 158.423	Volume: 330.875
Hydrophobic surface: 532.83	Hydrophilic surface: 73.691

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.