MMsINC Database Search


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MMsINC code: MMs02229527

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

o1cccc1C(=O)\C=C\C=C\c1ccccc1

InChI:

InChI=1/C15H12O2/c16-14(15-11-6-12-17-15)10-5-4-9-13-7-2-1-3-8-13/h1-12H/b9-4+,10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3888 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -4.8478	SlogP: 3.7319	Reactive groups: 1

Topological Properties
Globularity: 8.91185e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09883	Sterimol/B3: 3.30604
Sterimol/B4: 4.81451	Sterimol/L: 16.9373

Surface and Volume Properties
Accessible surface: 487.989	Positive charged surface: 228.081	Negative charged surface: 259.908	Volume: 231.25
Hydrophobic surface: 444.975	Hydrophilic surface: 43.014

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.