MMsINC Database Search


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MMsINC code: MMs03523960

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

OC(CCC=C(C)C)(C)c1ccc(cc1)C

InChI:

InChI=1/C15H22O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-10,16H,5,11H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7063 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -3.82465	SlogP: 4.26042	Reactive groups: 0

Topological Properties
Globularity: 0.0857818	Sterimol/B1: 2.91336	Sterimol/B2: 3.03646	Sterimol/B3: 4.32118
Sterimol/B4: 5.39437	Sterimol/L: 15.0942

Surface and Volume Properties
Accessible surface: 492.85	Positive charged surface: 321.548	Negative charged surface: 171.302	Volume: 250.625
Hydrophobic surface: 431.523	Hydrophilic surface: 61.327

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.