MMsINC Database Search


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MMsINC code: MMs02746105

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

O1c2c(CCC1c1cc(O)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H14O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1,3,5-7,14,16-19H,2,4H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0893 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -2.141	SlogP: 2.67077	Reactive groups: 0

Topological Properties
Globularity: 0.0656727	Sterimol/B1: 2.44932	Sterimol/B2: 3.33348	Sterimol/B3: 4.03346
Sterimol/B4: 4.99743	Sterimol/L: 14.6307

Surface and Volume Properties
Accessible surface: 488.137	Positive charged surface: 314.252	Negative charged surface: 173.884	Volume: 245.5
Hydrophobic surface: 291.958	Hydrophilic surface: 196.179

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.