MMsINC Database Search


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MMsINC code: MMs01738498

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7691 kcal/mol

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

Topological Properties
Globularity: 0.130608	Sterimol/B1: 2.62769	Sterimol/B2: 3.43016	Sterimol/B3: 4.71697
Sterimol/B4: 6.25005	Sterimol/L: 13.4767

Surface and Volume Properties
Accessible surface: 469.892	Positive charged surface: 252.168	Negative charged surface: 212.804	Volume: 246.5
Hydrophobic surface: 367.094	Hydrophilic surface: 102.798

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.