MMsINC Database Search


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MMsINC code: MMs02172166

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

O(C)c1c2c(CCC3C4CCC(=O)C4(CCC23)C)c(cc1)C

InChI:

InChI=1/C20H26O2/c1-12-4-8-17(22-3)19-13(12)5-6-14-15(19)10-11-20(2)16(14)7-9-18(20)21/h4,8,14-16H,5-7,9-11H2,1-3H3/t14-,15+,16+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.458 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -4.68538	SlogP: 4.42879	Reactive groups: 0

Topological Properties
Globularity: 0.0959581	Sterimol/B1: 2.18009	Sterimol/B2: 3.34234	Sterimol/B3: 3.74208
Sterimol/B4: 8.72977	Sterimol/L: 13.4406

Surface and Volume Properties
Accessible surface: 513.107	Positive charged surface: 369.294	Negative charged surface: 143.813	Volume: 306.875
Hydrophobic surface: 458.996	Hydrophilic surface: 54.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.