MMsINC Database Search


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MMsINC code: MMs02501350

Type: Neutral
Formula: C₂₀H₃₂O

SMILES:

OCC1(C2CCC3=C(CCC(C3)(C=C)C)C2(CCC1)C)C

InChI:

InChI=1/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,17,21H,1,6-14H2,2-4H3/t17-,18-,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.261 kcal/mol

Physical Properties
Molecular Weight: 288.475 g/mol	logS: -5.85614	SlogP: 5.258	Reactive groups: 0

Topological Properties
Globularity: 0.136263	Sterimol/B1: 2.36482	Sterimol/B2: 4.00223	Sterimol/B3: 4.40925
Sterimol/B4: 5.28504	Sterimol/L: 15.4707

Surface and Volume Properties
Accessible surface: 511.412	Positive charged surface: 376.212	Negative charged surface: 135.2	Volume: 317.5
Hydrophobic surface: 383.185	Hydrophilic surface: 128.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.