MMsINC Database Search


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MMsINC code: MMs02855952

Type: Neutral
Formula: C₁₉H₁₄O₃

SMILES:

O1C2=C1c1c(C(O)C2O)c(c2c(c3c(cc2)cccc3)c1)C

InChI:

InChI=1/C19H14O3/c1-9-11-7-6-10-4-2-3-5-12(10)13(11)8-14-15(9)16(20)17(21)19-18(14)22-19/h2-8,16-17,20-21H,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=225.234 kcal/mol

Physical Properties
Molecular Weight: 290.318 g/mol	logS: -6.02053	SlogP: 3.50362	Reactive groups: 0

Topological Properties
Globularity: 0.0261421	Sterimol/B1: 2.17788	Sterimol/B2: 3.00101	Sterimol/B3: 3.45139
Sterimol/B4: 7.63367	Sterimol/L: 15.1839

Surface and Volume Properties
Accessible surface: 486.065	Positive charged surface: 253.549	Negative charged surface: 211.253	Volume: 271.625
Hydrophobic surface: 403.178	Hydrophilic surface: 82.887

Pharmacophoric Properties
Hydrogen bond donors: 2	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.