MMsINC Database Search


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MMsINC code: MMs02215309

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(CC)c1ccc(cc1OC)CC(O)=O

InChI:

InChI=1/C11H14O4/c1-3-15-9-5-4-8(7-11(12)13)6-10(9)14-2/h4-6H,3,7H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.702 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.84372	SlogP: 1.72097	Reactive groups: 0

Topological Properties
Globularity: 0.0617988	Sterimol/B1: 3.09152	Sterimol/B2: 3.1081	Sterimol/B3: 3.60389
Sterimol/B4: 6.24654	Sterimol/L: 13.7115

Surface and Volume Properties
Accessible surface: 439.572	Positive charged surface: 320.29	Negative charged surface: 119.282	Volume: 203.25
Hydrophobic surface: 307.11	Hydrophilic surface: 132.462

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

MMs02215310
NCID-ZINC00394790