MMsINC Database Search


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MMsINC code: MMs03135453

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

O=C(C)c1ccccc1\C=C/c1ccccc1

InChI:

InChI=1/C16H14O/c1-13(17)16-10-6-5-9-15(16)12-11-14-7-3-2-4-8-14/h2-12H,1H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7953 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -4.57133	SlogP: 4.0596	Reactive groups: 0

Topological Properties
Globularity: 0.133111	Sterimol/B1: 2.72803	Sterimol/B2: 3.95962	Sterimol/B3: 4.24772
Sterimol/B4: 5.44739	Sterimol/L: 12.9077

Surface and Volume Properties
Accessible surface: 438.955	Positive charged surface: 253.2	Negative charged surface: 185.755	Volume: 236.5
Hydrophobic surface: 408.665	Hydrophilic surface: 30.29

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.