MMsINC Database Search


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MMsINC code: MMs03207877

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O(C)c1cc(ccc1)\C=C\C

InChI:

InChI=1/C10H12O/c1-3-5-9-6-4-7-10(8-9)11-2/h3-8H,1-2H3/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6472 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.86235	SlogP: 2.7283	Reactive groups: 0

Topological Properties
Globularity: 0.0144662	Sterimol/B1: 2.37427	Sterimol/B2: 2.37618	Sterimol/B3: 3.15594
Sterimol/B4: 4.69822	Sterimol/L: 13.0032

Surface and Volume Properties
Accessible surface: 373.656	Positive charged surface: 245.532	Negative charged surface: 128.124	Volume: 167.375
Hydrophobic surface: 349.247	Hydrophilic surface: 24.409

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.