MMsINC Database Search


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MMsINC code: MMs02336421

Type: Neutral
Formula: C₁₃H₁₄O₅

SMILES:

OC(=O)c1ccccc1CCC(=O)CCC(O)=O

InChI:

InChI=1/C13H14O5/c14-10(7-8-12(15)16)6-5-9-3-1-2-4-11(9)13(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8627 kcal/mol

Physical Properties
Molecular Weight: 250.25 g/mol	logS: -1.36226	SlogP: 1.75127	Reactive groups: 1

Topological Properties
Globularity: 0.0546961	Sterimol/B1: 2.43566	Sterimol/B2: 3.16506	Sterimol/B3: 3.69775
Sterimol/B4: 7.01708	Sterimol/L: 15.7872

Surface and Volume Properties
Accessible surface: 473.101	Positive charged surface: 284.907	Negative charged surface: 188.193	Volume: 230.75
Hydrophobic surface: 273.534	Hydrophilic surface: 199.567

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02336422
NCID-ZINC01708620