MMsINC Database Search


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MMsINC code: MMs03076921

Type: Neutral
Formula: C₂₀H₃₄O

SMILES:

OC\C=C(/CCC1(C2CCC=C(C)C2(CCC1C)C)C)\C

InChI:

InChI=1/C20H34O/c1-15(11-14-21)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-11+/t17-,18-,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.765 kcal/mol

Physical Properties
Molecular Weight: 290.491 g/mol	logS: -6.72011	SlogP: 5.504	Reactive groups: 0

Topological Properties
Globularity: 0.181235	Sterimol/B1: 2.19558	Sterimol/B2: 4.11478	Sterimol/B3: 4.21686
Sterimol/B4: 8.49596	Sterimol/L: 13.8732

Surface and Volume Properties
Accessible surface: 531.476	Positive charged surface: 380.361	Negative charged surface: 151.114	Volume: 329.125
Hydrophobic surface: 401.281	Hydrophilic surface: 130.195

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.