MMsINC Database Search


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MMsINC code: MMs00605377

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1c2c(ccc(OC(C)c3ccccc3)c2)C(=CC1=O)CC

InChI:

InChI=1/C19H18O3/c1-3-14-11-19(20)22-18-12-16(9-10-17(14)18)21-13(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1731 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -5.76211	SlogP: 4.6345	Reactive groups: 0

Topological Properties
Globularity: 0.0604064	Sterimol/B1: 2.31852	Sterimol/B2: 2.6247	Sterimol/B3: 4.8974
Sterimol/B4: 7.04229	Sterimol/L: 16.1056

Surface and Volume Properties
Accessible surface: 555.551	Positive charged surface: 314.123	Negative charged surface: 241.428	Volume: 292.5
Hydrophobic surface: 444.253	Hydrophilic surface: 111.298

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.