MMsINC Database Search


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MMsINC code: MMs03523622

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

Oc1ccc(cc1)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C15H14O/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(16)11-9-14/h2-11,16H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1956 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -4.37103	SlogP: 3.87102	Reactive groups: 0

Topological Properties
Globularity: 0.00481544	Sterimol/B1: 2.24026	Sterimol/B2: 2.51713	Sterimol/B3: 3.60969
Sterimol/B4: 4.19541	Sterimol/L: 15.8245

Surface and Volume Properties
Accessible surface: 462.284	Positive charged surface: 248.183	Negative charged surface: 214.1	Volume: 226.75
Hydrophobic surface: 410.306	Hydrophilic surface: 51.978

Pharmacophoric Properties
Hydrogen bond donors: 1	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.