MMsINC Database Search


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MMsINC code: MMs00541665

Type: Neutral
Formula: C₂₀H₂₆O₃

SMILES:

O1CCOC12CCC1C3C(CCC12C)c1c(cc(O)cc1)CC3

InChI:

InChI=1/C20H26O3/c1-19-8-6-16-15-5-3-14(21)12-13(15)2-4-17(16)18(19)7-9-20(19)22-10-11-23-20/h3,5,12,16-18,21H,2,4,6-11H2,1H3/t16-,17-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.033 kcal/mol

Physical Properties
Molecular Weight: 314.425 g/mol	logS: -4.91101	SlogP: 3.99137	Reactive groups: 0

Topological Properties
Globularity: 0.0814459	Sterimol/B1: 2.09226	Sterimol/B2: 4.14517	Sterimol/B3: 4.36232
Sterimol/B4: 5.00693	Sterimol/L: 15.8384

Surface and Volume Properties
Accessible surface: 522.279	Positive charged surface: 394.854	Negative charged surface: 127.425	Volume: 311
Hydrophobic surface: 447.38	Hydrophilic surface: 74.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.