MMsINC Database Search


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MMsINC code: MMs02754365

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

Oc1cc(O)cc(O)c1C(=O)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.48 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -2.31523	SlogP: 2.61887	Reactive groups: 0

Topological Properties
Globularity: 0.0670727	Sterimol/B1: 3.38685	Sterimol/B2: 3.60316	Sterimol/B3: 3.75332
Sterimol/B4: 5.08771	Sterimol/L: 15.2159

Surface and Volume Properties
Accessible surface: 486.814	Positive charged surface: 294.619	Negative charged surface: 192.194	Volume: 243
Hydrophobic surface: 334.996	Hydrophilic surface: 151.818

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.