MMsINC Database Search


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MMsINC code: MMs02742012

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O1c2c(c(O)c(C)c(O)c2)C(=O)CC1c1ccccc1

InChI:

InChI=1/C16H14O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-7,13,17,19H,8H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6314 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -2.9754	SlogP: 3.20822	Reactive groups: 0

Topological Properties
Globularity: 0.0535552	Sterimol/B1: 3.20278	Sterimol/B2: 3.27997	Sterimol/B3: 4.28218
Sterimol/B4: 4.76259	Sterimol/L: 15.0275

Surface and Volume Properties
Accessible surface: 486.037	Positive charged surface: 294.883	Negative charged surface: 191.154	Volume: 252.375
Hydrophobic surface: 369.125	Hydrophilic surface: 116.912

Pharmacophoric Properties
Hydrogen bond donors: 2	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.