MMsINC Database Search


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MMsINC code: MMs02242756

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)CCCC

InChI:

InChI=1/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0351 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.78021	SlogP: 2.3417	Reactive groups: 0

Topological Properties
Globularity: 0.0391658	Sterimol/B1: 2.54913	Sterimol/B2: 3.92939	Sterimol/B3: 4.44614
Sterimol/B4: 5.39392	Sterimol/L: 14.6771

Surface and Volume Properties
Accessible surface: 455.865	Positive charged surface: 297.179	Negative charged surface: 158.685	Volume: 215.25
Hydrophobic surface: 323.675	Hydrophilic surface: 132.19

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02242757
NCID-ZINC01586773