MMsINC Database Search


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MMsINC code: MMs02339200

Type: Neutral
Formula: C₁₉H₁₂O₂

SMILES:

O1c2c(C=C(c3ccccc3)C1=O)ccc1c2cccc1

InChI:

InChI=1/C19H12O2/c20-19-17(13-6-2-1-3-7-13)12-15-11-10-14-8-4-5-9-16(14)18(15)21-19/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0008 kcal/mol

Physical Properties
Molecular Weight: 272.303 g/mol	logS: -6.42637	SlogP: 4.2994	Reactive groups: 0

Topological Properties
Globularity: 0.033268	Sterimol/B1: 3.05314	Sterimol/B2: 3.13225	Sterimol/B3: 3.99048
Sterimol/B4: 4.62894	Sterimol/L: 16.3073

Surface and Volume Properties
Accessible surface: 500.408	Positive charged surface: 251.461	Negative charged surface: 237.726	Volume: 265.75
Hydrophobic surface: 450.28	Hydrophilic surface: 50.128

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.