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MMsINC code: MMs03207752

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

O(CCc1ccccc1)C(=O)\C=C\C=C\C

InChI:

InChI=1/C14H16O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h2-10H,11-12H2,1H3/b3-2+,10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8444 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -3.78743	SlogP: 2.90457	Reactive groups: 0

Topological Properties
Globularity: 0.0355643	Sterimol/B1: 3.13743	Sterimol/B2: 3.32505	Sterimol/B3: 3.62201
Sterimol/B4: 3.62219	Sterimol/L: 18.1557

Surface and Volume Properties
Accessible surface: 499.065	Positive charged surface: 294.717	Negative charged surface: 204.348	Volume: 233.875
Hydrophobic surface: 440.923	Hydrophilic surface: 58.142

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.