MMsINC Database Search


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MMsINC code: MMs03464539

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC(=O)\C=C(\C=C/C=C(\CCC=1C(CCCC=1C)(C)C)/C)/C

InChI:

InChI=1/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,14H,7,10-13H2,1-5H3,(H,21,22)/b9-6-,15-8+,16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1471 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -6.85545	SlogP: 5.8266	Reactive groups: 0

Topological Properties
Globularity: 0.120129	Sterimol/B1: 2.50858	Sterimol/B2: 4.20668	Sterimol/B3: 4.45254
Sterimol/B4: 7.38098	Sterimol/L: 14.4553

Surface and Volume Properties
Accessible surface: 591.729	Positive charged surface: 394.643	Negative charged surface: 197.086	Volume: 334.5
Hydrophobic surface: 464.742	Hydrophilic surface: 126.987

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

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.