MMsINC Database Search


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MMsINC code: MMs03542693

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

o1c2c(cc1)c(O)c(cc2)C(=O)C(O)Cc1ccccc1

InChI:

InChI=1/C17H14O4/c18-14(10-11-4-2-1-3-5-11)17(20)13-6-7-15-12(16(13)19)8-9-21-15/h1-9,14,18-19H,10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0254 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.4	SlogP: 2.92467	Reactive groups: 0

Topological Properties
Globularity: 0.0229313	Sterimol/B1: 2.77659	Sterimol/B2: 3.04173	Sterimol/B3: 3.36071
Sterimol/B4: 5.50279	Sterimol/L: 16.1922

Surface and Volume Properties
Accessible surface: 498.088	Positive charged surface: 259.211	Negative charged surface: 233.072	Volume: 265.375
Hydrophobic surface: 384.736	Hydrophilic surface: 113.352

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.