MMsINC Database Search


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MMsINC code: MMs03459632

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O=CCc1ccc(cc1)CC

InChI:

InChI=1/C10H12O/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6,8H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5711 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.4416	SlogP: 1.99034	Reactive groups: 1

Topological Properties
Globularity: 0.0833707	Sterimol/B1: 2.16873	Sterimol/B2: 3.39592	Sterimol/B3: 3.57783
Sterimol/B4: 3.66412	Sterimol/L: 12.4049

Surface and Volume Properties
Accessible surface: 365.393	Positive charged surface: 233.472	Negative charged surface: 131.921	Volume: 162.25
Hydrophobic surface: 280.859	Hydrophilic surface: 84.534

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.