MMsINC Database Search


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MMsINC code: MMs03504091

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1C2=C(C(CC1C)c1ccccc1)C(Oc1c2cccc1)=O

InChI:

InChI=1/C19H16O3/c1-12-11-15(13-7-3-2-4-8-13)17-18(21-12)14-9-5-6-10-16(14)22-19(17)20/h2-10,12,15H,11H2,1H3/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4496 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.24875	SlogP: 3.9093	Reactive groups: 0

Topological Properties
Globularity: 0.125758	Sterimol/B1: 2.17736	Sterimol/B2: 2.52444	Sterimol/B3: 4.65301
Sterimol/B4: 7.93036	Sterimol/L: 13.9138

Surface and Volume Properties
Accessible surface: 504.036	Positive charged surface: 307.146	Negative charged surface: 196.89	Volume: 280.25
Hydrophobic surface: 437.486	Hydrophilic surface: 66.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.