MMsINC Database Search


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MMsINC code: MMs02300375

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

O=C(Cc1c(cc(cc1C)C)C)CCCC

InChI:

InChI=1/C15H22O/c1-5-6-7-14(16)10-15-12(3)8-11(2)9-13(15)4/h8-9H,5-7,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2182 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -4.41259	SlogP: 3.91363	Reactive groups: 1

Topological Properties
Globularity: 0.0969141	Sterimol/B1: 2.14405	Sterimol/B2: 4.73244	Sterimol/B3: 4.74343
Sterimol/B4: 4.75029	Sterimol/L: 15.7589

Surface and Volume Properties
Accessible surface: 488.04	Positive charged surface: 338.294	Negative charged surface: 149.746	Volume: 249.625
Hydrophobic surface: 449.571	Hydrophilic surface: 38.469

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

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.