MMsINC Database Search


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MMsINC code: MMs00019956

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(C)c1c(cccc1OC)\C=C\C(O)=O

InChI:

InChI=1/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1976 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.96086	SlogP: 1.8016	Reactive groups: 0

Topological Properties
Globularity: 0.0253818	Sterimol/B1: 2.21308	Sterimol/B2: 2.83517	Sterimol/B3: 4.79937
Sterimol/B4: 5.15959	Sterimol/L: 14.0198

Surface and Volume Properties
Accessible surface: 418.015	Positive charged surface: 282.408	Negative charged surface: 135.607	Volume: 201.75
Hydrophobic surface: 303.447	Hydrophilic surface: 114.568

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00019957
ALFAAESAR-ZINC00153647