MMsINC Database Search


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MMsINC code: MMs02864687

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

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

InChI:

InChI=1/C13H16O2/c1-3-10-15-13(14)12(4-2)11-8-6-5-7-9-11/h3,5-9,12H,1,4,10H2,2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.636 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -3.0413	SlogP: 2.9094	Reactive groups: 0

Topological Properties
Globularity: 0.109164	Sterimol/B1: 2.36342	Sterimol/B2: 3.57542	Sterimol/B3: 3.81562
Sterimol/B4: 6.45052	Sterimol/L: 14.3106

Surface and Volume Properties
Accessible surface: 456.889	Positive charged surface: 281.684	Negative charged surface: 175.206	Volume: 219.5
Hydrophobic surface: 346.189	Hydrophilic surface: 110.7

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.