MMsINC Database Search


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MMsINC code: MMs02104789

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

o1cccc1\C=C\C(=O)\C=C\c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1856 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -4.2209	SlogP: 3.5753	Reactive groups: 1

Topological Properties
Globularity: 9.88832e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09861	Sterimol/B3: 3.30434
Sterimol/B4: 4.91107	Sterimol/L: 16.9415

Surface and Volume Properties
Accessible surface: 488.177	Positive charged surface: 227.885	Negative charged surface: 260.292	Volume: 230.625
Hydrophobic surface: 446.492	Hydrophilic surface: 41.685

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.