MMsINC Database Search


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MMsINC code: MMs00009866

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O(CC)c1ccc(cc1)C=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1966 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.85916	SlogP: 2.7283	Reactive groups: 0

Topological Properties
Globularity: 0.0150418	Sterimol/B1: 2.37543	Sterimol/B2: 2.37628	Sterimol/B3: 3.24451
Sterimol/B4: 4.33044	Sterimol/L: 13.0205

Surface and Volume Properties
Accessible surface: 369.948	Positive charged surface: 220.406	Negative charged surface: 149.541	Volume: 166.5
Hydrophobic surface: 301.604	Hydrophilic surface: 68.344

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.