MMsINC Database Search


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MMsINC code: MMs02265326

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O(CC=C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9344 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.40541	SlogP: 2.55982	Reactive groups: 0

Topological Properties
Globularity: 0.0264029	Sterimol/B1: 2.43813	Sterimol/B2: 2.74798	Sterimol/B3: 3.17073
Sterimol/B4: 4.50258	Sterimol/L: 13.2488

Surface and Volume Properties
Accessible surface: 379.287	Positive charged surface: 222.583	Negative charged surface: 156.705	Volume: 165.875
Hydrophobic surface: 310.878	Hydrophilic surface: 68.409

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.