MMsINC Database Search


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MMsINC code: MMs03398960

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

O(C(=O)CCCC)C\C=C\c1ccccc1

InChI:

InChI=1/C14H18O2/c1-2-3-11-14(15)16-12-7-10-13-8-5-4-6-9-13/h4-10H,2-3,11-12H2,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2015 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -3.512	SlogP: 3.4332	Reactive groups: 1

Topological Properties
Globularity: 0.0227021	Sterimol/B1: 2.76393	Sterimol/B2: 3.6037	Sterimol/B3: 3.6252
Sterimol/B4: 4.0944	Sterimol/L: 18.1627

Surface and Volume Properties
Accessible surface: 504.755	Positive charged surface: 325.816	Negative charged surface: 178.939	Volume: 238.875
Hydrophobic surface: 423.592	Hydrophilic surface: 81.163

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.