MMsINC Database Search


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MMsINC code: MMs00612278

Type: Neutral
Formula: C₁₉H₁₄O₃

SMILES:

O1c2c(cc3c(occ3-c3ccccc3)c2)C(=CC1=O)CC

InChI:

InChI=1/C19H14O3/c1-2-12-8-19(20)22-18-10-17-15(9-14(12)18)16(11-21-17)13-6-4-3-5-7-13/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9317 kcal/mol

Physical Properties
Molecular Weight: 290.318 g/mol	logS: -7.48833	SlogP: 4.8122	Reactive groups: 0

Topological Properties
Globularity: 0.0683225	Sterimol/B1: 2.06357	Sterimol/B2: 2.5032	Sterimol/B3: 4.49154
Sterimol/B4: 7.94709	Sterimol/L: 14.6595

Surface and Volume Properties
Accessible surface: 507.461	Positive charged surface: 268.642	Negative charged surface: 234.767	Volume: 278.375
Hydrophobic surface: 405.409	Hydrophilic surface: 102.052

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.