MMsINC Database Search


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MMsINC code: MMs03244749

Type: Neutral
Formula: C₁₂H₁₂O

SMILES:

o1ccc(CC)c1-c1ccccc1

InChI:

InChI=1/C12H12O/c1-2-10-8-9-13-12(10)11-6-4-3-5-7-11/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1066 kcal/mol

Physical Properties
Molecular Weight: 172.227 g/mol	logS: -4.0544	SlogP: 3.50897	Reactive groups: 0

Topological Properties
Globularity: 0.171969	Sterimol/B1: 2.07741	Sterimol/B2: 2.57306	Sterimol/B3: 4.45302
Sterimol/B4: 6.37975	Sterimol/L: 11.3611

Surface and Volume Properties
Accessible surface: 382.316	Positive charged surface: 221.586	Negative charged surface: 160.73	Volume: 185.625
Hydrophobic surface: 349.327	Hydrophilic surface: 32.989

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.