MMsINC Database Search


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MMsINC code: MMs02434903

Type: Neutral
Formula: C₁₅H₂₆O

SMILES:

OCC1C2(C(CC=C1C)C(CCC2)(C)C)C

InChI:

InChI=1/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.873 kcal/mol

Physical Properties
Molecular Weight: 222.372 g/mol	logS: -4.5464	SlogP: 3.7775	Reactive groups: 0

Topological Properties
Globularity: 0.226807	Sterimol/B1: 3.01185	Sterimol/B2: 3.59128	Sterimol/B3: 4.25162
Sterimol/B4: 5.64505	Sterimol/L: 11.5025

Surface and Volume Properties
Accessible surface: 421.919	Positive charged surface: 314.467	Negative charged surface: 107.451	Volume: 245.5
Hydrophobic surface: 323.854	Hydrophilic surface: 98.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.