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MMsINC code: MMs02275664

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9103 kcal/mol

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

Topological Properties
Globularity: 0.238542	Sterimol/B1: 3.54893	Sterimol/B2: 3.7424	Sterimol/B3: 4.07443
Sterimol/B4: 5.60313	Sterimol/L: 12.2529

Surface and Volume Properties
Accessible surface: 420.664	Positive charged surface: 252.137	Negative charged surface: 168.527	Volume: 216.5
Hydrophobic surface: 280.69	Hydrophilic surface: 139.974

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

MMs02275665
NCID-ZINC01630451