MMsINC Database Search


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MMsINC code: MMs02620758

Type: Neutral
Formula: C₁₁H₁₀O₅

SMILES:

O1c2c(C=CC1=O)c(O)cc(OC)c2OC

InChI:

InChI=1/C11H10O5/c1-14-8-5-7(12)6-3-4-9(13)16-10(6)11(8)15-2/h3-5,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7881 kcal/mol

Physical Properties
Molecular Weight: 222.196 g/mol	logS: -2.50981	SlogP: 1.3416	Reactive groups: 0

Topological Properties
Globularity: 0.0353847	Sterimol/B1: 2.34665	Sterimol/B2: 2.63397	Sterimol/B3: 4.22562
Sterimol/B4: 6.24951	Sterimol/L: 12.2725

Surface and Volume Properties
Accessible surface: 413.057	Positive charged surface: 292.025	Negative charged surface: 121.032	Volume: 194.75
Hydrophobic surface: 292.076	Hydrophilic surface: 120.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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.