MMsINC Database Search


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MMsINC code: MMs03002327

Type: Neutral
Formula: C₁₈H₁₄O₂

SMILES:

O=C1/C(/c2c(cccc2)C1=O)=C/CCc1ccccc1

InChI:

InChI=1/C18H14O2/c19-17-15-11-5-4-10-14(15)16(18(17)20)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-12H,6,9H2/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.641 kcal/mol

Physical Properties
Molecular Weight: 262.308 g/mol	logS: -4.99714	SlogP: 3.46817	Reactive groups: 1

Topological Properties
Globularity: 0.0689993	Sterimol/B1: 3.61292	Sterimol/B2: 3.68446	Sterimol/B3: 3.82652
Sterimol/B4: 6.29867	Sterimol/L: 14.5947

Surface and Volume Properties
Accessible surface: 509.308	Positive charged surface: 261.298	Negative charged surface: 248.01	Volume: 259.75
Hydrophobic surface: 397.427	Hydrophilic surface: 111.881

Pharmacophoric Properties
Hydrogen bond donors: 0	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.