MMsINC Database Search


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MMsINC code: MMs02398291

Type: Neutral
Formula: C₁₉H₁₄O₂

SMILES:

Oc1ccc(cc1)C(c1ccccc1)=C1C=CC(=O)C=C1

InChI:

InChI=1/C19H14O2/c20-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(21)13-9-16/h1-13,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8923 kcal/mol

Physical Properties
Molecular Weight: 274.319 g/mol	logS: -5.09467	SlogP: 3.70649	Reactive groups: 1

Topological Properties
Globularity: 0.162175	Sterimol/B1: 2.34746	Sterimol/B2: 3.38251	Sterimol/B3: 3.80449
Sterimol/B4: 10.1078	Sterimol/L: 12.364

Surface and Volume Properties
Accessible surface: 508.574	Positive charged surface: 266.672	Negative charged surface: 238.289	Volume: 273.625
Hydrophobic surface: 408.338	Hydrophilic surface: 100.236

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.