MMsINC Database Search


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MMsINC code: MMs01884849

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

Oc1ccc(cc1)C(=C)c1ccc(O)cc1

InChI:

InChI=1/C14H12O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-9,15-16H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8552 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.53516	SlogP: 2.97659	Reactive groups: 0

Topological Properties
Globularity: 0.163134	Sterimol/B1: 2.097	Sterimol/B2: 3.61496	Sterimol/B3: 3.62103
Sterimol/B4: 6.34122	Sterimol/L: 13.2571

Surface and Volume Properties
Accessible surface: 437.185	Positive charged surface: 254.027	Negative charged surface: 183.158	Volume: 216.375
Hydrophobic surface: 306.415	Hydrophilic surface: 130.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.