MMsINC Database Search


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MMsINC code: MMs03150877

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

o1c(ccc1\C=C\C(=O)c1ccccc1)C

InChI:

InChI=1/C14H12O2/c1-11-7-8-13(16-11)9-10-14(15)12-5-3-2-4-6-12/h2-10H,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.474 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -4.02847	SlogP: 3.48412	Reactive groups: 1

Topological Properties
Globularity: 0.00409189	Sterimol/B1: 2.10265	Sterimol/B2: 2.44993	Sterimol/B3: 2.51203
Sterimol/B4: 6.13036	Sterimol/L: 14.5034

Surface and Volume Properties
Accessible surface: 455.625	Positive charged surface: 234.518	Negative charged surface: 221.107	Volume: 214
Hydrophobic surface: 414.996	Hydrophilic surface: 40.629

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.