MMsINC Database Search


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MMsINC code: MMs03399264

Type: Neutral
Formula: C₂₁H₃₄O₂

SMILES:

Oc1cc(ccc1C1CC(O)CCC1)C(CCCCCC)(C)C

InChI:

InChI=1/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2083 kcal/mol

Physical Properties
Molecular Weight: 318.501 g/mol	logS: -6.59503	SlogP: 5.6587	Reactive groups: 0

Topological Properties
Globularity: 0.0501614	Sterimol/B1: 2.56147	Sterimol/B2: 3.8076	Sterimol/B3: 3.97333
Sterimol/B4: 6.30706	Sterimol/L: 19.3301

Surface and Volume Properties
Accessible surface: 639.187	Positive charged surface: 476.15	Negative charged surface: 163.036	Volume: 353.25
Hydrophobic surface: 490.338	Hydrophilic surface: 148.849

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.