MMsINC Database Search


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MMsINC code: MMs02289863

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(C)c1cc(ccc1)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C15H14O2/c1-17-15-4-2-3-13(11-15)6-5-12-7-9-14(16)10-8-12/h2-11,16H,1H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8098 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.94749	SlogP: 3.5712	Reactive groups: 0

Topological Properties
Globularity: 0.00437229	Sterimol/B1: 2.36395	Sterimol/B2: 2.38487	Sterimol/B3: 2.93511
Sterimol/B4: 5.34917	Sterimol/L: 16.3657

Surface and Volume Properties
Accessible surface: 473.53	Positive charged surface: 284.635	Negative charged surface: 188.895	Volume: 232.75
Hydrophobic surface: 412.044	Hydrophilic surface: 61.486

Pharmacophoric Properties
Hydrogen bond donors: 1	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.