MMsINC Database Search


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MMsINC code: MMs03242915

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O(C(\C=C\C)c1ccccc1)CC

InChI:

InChI=1/C12H16O/c1-3-8-12(13-4-2)11-9-6-5-7-10-11/h3,5-10,12H,4H2,1-2H3/b8-3+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2721 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.65492	SlogP: 3.4358	Reactive groups: 0

Topological Properties
Globularity: 0.196167	Sterimol/B1: 2.29049	Sterimol/B2: 3.64727	Sterimol/B3: 4.08209
Sterimol/B4: 7.54563	Sterimol/L: 11.6038

Surface and Volume Properties
Accessible surface: 427.345	Positive charged surface: 280.001	Negative charged surface: 147.344	Volume: 201.375
Hydrophobic surface: 389.679	Hydrophilic surface: 37.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.