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MMsINC code: MMs03407860

Type: Neutral
Formula: C₁₁H₁₄O₆

SMILES:

OC1C=CC=C(C(=O)CCC(O)=O)C1C(O)O

InChI:

InChI=1/C11H14O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10-11,13,16-17H,4-5H2,(H,14,15)/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5219 kcal/mol

Physical Properties
Molecular Weight: 242.227 g/mol	logS: 0.11877	SlogP: -0.7957	Reactive groups: 1

Topological Properties
Globularity: 0.171758	Sterimol/B1: 2.72836	Sterimol/B2: 2.89193	Sterimol/B3: 4.7861
Sterimol/B4: 5.27704	Sterimol/L: 13.3613

Surface and Volume Properties
Accessible surface: 430.02	Positive charged surface: 283.295	Negative charged surface: 146.725	Volume: 210.375
Hydrophobic surface: 180.694	Hydrophilic surface: 249.326

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03407861
PUBCHEM-ZINC05835638