MMsINC Database Search


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MMsINC code: MMs02275666

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

OC1(CC(=O)CCC1c1ccccc1)C(O)=O

InChI:

InChI=1/C13H14O4/c14-10-6-7-11(9-4-2-1-3-5-9)13(17,8-10)12(15)16/h1-5,11,17H,6-8H2,(H,15,16)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9199 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -1.53357	SlogP: 1.3389	Reactive groups: 0

Topological Properties
Globularity: 0.266821	Sterimol/B1: 3.67385	Sterimol/B2: 4.08024	Sterimol/B3: 4.08869
Sterimol/B4: 4.52735	Sterimol/L: 12.2599

Surface and Volume Properties
Accessible surface: 414.521	Positive charged surface: 249.9	Negative charged surface: 164.621	Volume: 214.5
Hydrophobic surface: 278.707	Hydrophilic surface: 135.814

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02275667
NCID-ZINC01630452