MMsINC Database Search


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MMsINC code: MMs01738499

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

o1cc(c2cc(O)ccc12)C(O)c1ccc(cc1)C

InChI:

InChI=1/C16H14O3/c1-10-2-4-11(5-3-10)16(18)14-9-19-15-7-6-12(17)8-13(14)15/h2-9,16-18H,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0665 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.4811	SlogP: 3.62402	Reactive groups: 0

Topological Properties
Globularity: 0.128875	Sterimol/B1: 2.73286	Sterimol/B2: 3.1614	Sterimol/B3: 4.69632
Sterimol/B4: 6.28663	Sterimol/L: 13.423

Surface and Volume Properties
Accessible surface: 471.084	Positive charged surface: 250.167	Negative charged surface: 216.559	Volume: 249
Hydrophobic surface: 369.569	Hydrophilic surface: 101.515

Pharmacophoric Properties
Hydrogen bond donors: 2	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.