MMsINC Database Search


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MMsINC code: MMs02759009

Type: Neutral
Formula: C₁₃H₁₂O₅

SMILES:

O1C(=O)C(=Cc2cc(O)ccc2)C(OC1(C)C)=O

InChI:

InChI=1/C13H12O5/c1-13(2)17-11(15)10(12(16)18-13)7-8-4-3-5-9(14)6-8/h3-7,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0546 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -3.18746	SlogP: 1.6117	Reactive groups: 0

Topological Properties
Globularity: 0.0608226	Sterimol/B1: 2.1422	Sterimol/B2: 4.31376	Sterimol/B3: 4.43917
Sterimol/B4: 4.63832	Sterimol/L: 13.9182

Surface and Volume Properties
Accessible surface: 445.541	Positive charged surface: 241.297	Negative charged surface: 204.243	Volume: 221.125
Hydrophobic surface: 267.924	Hydrophilic surface: 177.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.