MMsINC Database Search


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MMsINC code: MMs03546876

Type: Neutral
Formula: C₁₂H₁₂O

SMILES:

o1c2CCCCc2c2c1cccc2

InChI:

InChI=1/C12H12O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7H,2,4,6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0537 kcal/mol

Physical Properties
Molecular Weight: 172.227 g/mol	logS: -3.91902	SlogP: 3.31154	Reactive groups: 0

Topological Properties
Globularity: 0.0437458	Sterimol/B1: 2.85297	Sterimol/B2: 2.90106	Sterimol/B3: 2.98426
Sterimol/B4: 4.85552	Sterimol/L: 11.9064

Surface and Volume Properties
Accessible surface: 371.378	Positive charged surface: 248.55	Negative charged surface: 116.985	Volume: 178.125
Hydrophobic surface: 359.699	Hydrophilic surface: 11.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.