MMsINC Database Search


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MMsINC code: MMs02379203

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O1c2c(cccc2)C(=O)CC1c1cc(OC)c(O)cc1

InChI:

InChI=1/C16H14O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-8,15,17H,9H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6602 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.22726	SlogP: 3.2028	Reactive groups: 0

Topological Properties
Globularity: 0.0943398	Sterimol/B1: 2.1809	Sterimol/B2: 2.36189	Sterimol/B3: 4.69765
Sterimol/B4: 6.51688	Sterimol/L: 14.5061

Surface and Volume Properties
Accessible surface: 496.934	Positive charged surface: 312.854	Negative charged surface: 184.08	Volume: 253
Hydrophobic surface: 394.116	Hydrophilic surface: 102.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.