MMsINC Database Search


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MMsINC code: MMs02189291

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

OC(CC=C(C)C)C1CCC(=CC1)C

InChI:

InChI=1/C13H22O/c1-10(2)4-9-13(14)12-7-5-11(3)6-8-12/h4-5,12-14H,6-9H2,1-3H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3609 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -2.08085	SlogP: 3.45	Reactive groups: 0

Topological Properties
Globularity: 0.0557755	Sterimol/B1: 2.79071	Sterimol/B2: 3.14736	Sterimol/B3: 3.29357
Sterimol/B4: 5.30444	Sterimol/L: 14.2897

Surface and Volume Properties
Accessible surface: 446.693	Positive charged surface: 320.45	Negative charged surface: 126.243	Volume: 226.25
Hydrophobic surface: 378.946	Hydrophilic surface: 67.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.