MMsINC Database Search


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MMsINC code: MMs02233943

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O(C)c1ccc(cc1)C(C)=C

InChI:

InChI=1/C10H12O/c1-8(2)9-4-6-10(11-3)7-5-9/h4-7H,1H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5237 kcal/mol

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

Topological Properties
Globularity: 0.0772929	Sterimol/B1: 2.43356	Sterimol/B2: 2.46599	Sterimol/B3: 3.93336
Sterimol/B4: 5.03544	Sterimol/L: 12.1554

Surface and Volume Properties
Accessible surface: 368.101	Positive charged surface: 244.024	Negative charged surface: 124.078	Volume: 167.625
Hydrophobic surface: 324.626	Hydrophilic surface: 43.475

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.