MMsINC Database Search


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MMsINC code: MMs02304415

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(C)c1cc(ccc1O)C(OCCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3649 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.98402	SlogP: 1.9676	Reactive groups: 0

Topological Properties
Globularity: 0.0184829	Sterimol/B1: 2.39505	Sterimol/B2: 2.43462	Sterimol/B3: 3.72217
Sterimol/B4: 5.09166	Sterimol/L: 14.4067

Surface and Volume Properties
Accessible surface: 446.933	Positive charged surface: 321.159	Negative charged surface: 125.774	Volume: 204.125
Hydrophobic surface: 327.783	Hydrophilic surface: 119.15

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.