MMsINC Database Search


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MMsINC code: MMs02289094

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(C(=O)c1cc(ccc1C(OC)=O)C)C

InChI:

InChI=1/C11H12O4/c1-7-4-5-8(10(12)14-2)9(6-7)11(13)15-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7307 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.62226	SlogP: 1.56822	Reactive groups: 0

Topological Properties
Globularity: 0.0378294	Sterimol/B1: 2.50816	Sterimol/B2: 2.95728	Sterimol/B3: 4.1477
Sterimol/B4: 6.64617	Sterimol/L: 11.7307

Surface and Volume Properties
Accessible surface: 430.439	Positive charged surface: 312.311	Negative charged surface: 118.129	Volume: 197.625
Hydrophobic surface: 372.092	Hydrophilic surface: 58.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.