MMsINC Database Search


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MMsINC code: MMs00759913

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

o1c2c(cc1\C=C\C(=O)c1cc(C)c(cc1O)C)cccc2

InChI:

InChI=1/C19H16O3/c1-12-9-16(18(21)10-13(12)2)17(20)8-7-15-11-14-5-3-4-6-19(14)22-15/h3-11,21H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3757 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -6.14765	SlogP: 4.65134	Reactive groups: 1

Topological Properties
Globularity: 0.00512817	Sterimol/B1: 1.969	Sterimol/B2: 2.1259	Sterimol/B3: 2.54354
Sterimol/B4: 7.41825	Sterimol/L: 17.6292

Surface and Volume Properties
Accessible surface: 555.342	Positive charged surface: 307.418	Negative charged surface: 242.388	Volume: 287
Hydrophobic surface: 478.271	Hydrophilic surface: 77.071

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.