MMsINC Database Search


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MMsINC code: MMs03539453

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O1CC(Cc2cc(O)c(O)cc12)c1ccc(O)cc1

InChI:

InChI=1/C15H14O4/c16-12-3-1-9(2-4-12)11-5-10-6-13(17)14(18)7-15(10)19-8-11/h1-4,6-7,11,16-18H,5,8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4649 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -2.23721	SlogP: 2.52207	Reactive groups: 0

Topological Properties
Globularity: 0.0749899	Sterimol/B1: 2.47267	Sterimol/B2: 3.77176	Sterimol/B3: 4.16487
Sterimol/B4: 5.00522	Sterimol/L: 15.3534

Surface and Volume Properties
Accessible surface: 471.147	Positive charged surface: 302.238	Negative charged surface: 168.91	Volume: 239.25
Hydrophobic surface: 311.137	Hydrophilic surface: 160.01

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.