MMsINC Database Search


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MMsINC code: MMs02279287

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC(C1CC1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C13H18O/c1-9(2)10-3-5-11(6-4-10)13(14)12-7-8-12/h3-6,9,12-14H,7-8H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9587 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.28897	SlogP: 3.3489	Reactive groups: 0

Topological Properties
Globularity: 0.104166	Sterimol/B1: 2.05074	Sterimol/B2: 3.31115	Sterimol/B3: 4.07557
Sterimol/B4: 4.8257	Sterimol/L: 13.2633

Surface and Volume Properties
Accessible surface: 436.802	Positive charged surface: 285.155	Negative charged surface: 151.647	Volume: 215.75
Hydrophobic surface: 321.193	Hydrophilic surface: 115.609

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

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.