MMsINC Database Search


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MMsINC code: MMs03032192

Type: Neutral
Formula: C₁₅H₂₄O

SMILES:

Oc1c(cc(cc1C(CC)C)C)C(CC)C

InChI:

InChI=1/C15H24O/c1-6-11(4)13-8-10(3)9-14(15(13)16)12(5)7-2/h8-9,11-12,16H,6-7H2,1-5H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5058 kcal/mol

Physical Properties
Molecular Weight: 220.356 g/mol	logS: -4.90911	SlogP: 4.72762	Reactive groups: 0

Topological Properties
Globularity: 0.131055	Sterimol/B1: 2.40423	Sterimol/B2: 2.53406	Sterimol/B3: 4.81299
Sterimol/B4: 6.92423	Sterimol/L: 13.3346

Surface and Volume Properties
Accessible surface: 487.943	Positive charged surface: 340.757	Negative charged surface: 147.186	Volume: 255.75
Hydrophobic surface: 370.743	Hydrophilic surface: 117.2

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.