MMsINC Database Search


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MMsINC code: MMs02120829

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O1C\C(=C/c2ccccc2)\C(O)c2c1cccc2

InChI:

InChI=1/C16H14O2/c17-16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16/h1-10,16-17H,11H2/b13-10+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9368 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.63843	SlogP: 3.2915	Reactive groups: 0

Topological Properties
Globularity: 0.0933775	Sterimol/B1: 3.42983	Sterimol/B2: 3.68675	Sterimol/B3: 3.70672
Sterimol/B4: 4.37422	Sterimol/L: 14.5476

Surface and Volume Properties
Accessible surface: 459.48	Positive charged surface: 265.03	Negative charged surface: 194.45	Volume: 238.125
Hydrophobic surface: 398.831	Hydrophilic surface: 60.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.