MMsINC Database Search


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MMsINC code: MMs02492792

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O(CCC)C(=O)\C(=C\c1ccccc1)\C

InChI:

InChI=1/C13H16O2/c1-3-9-15-13(14)11(2)10-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6761 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.81836	SlogP: 3.0431	Reactive groups: 0

Topological Properties
Globularity: 0.0660519	Sterimol/B1: 2.66802	Sterimol/B2: 3.1989	Sterimol/B3: 3.37757
Sterimol/B4: 6.85526	Sterimol/L: 13.7124

Surface and Volume Properties
Accessible surface: 453.62	Positive charged surface: 300.514	Negative charged surface: 153.106	Volume: 219.125
Hydrophobic surface: 413.418	Hydrophilic surface: 40.202

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.