MMsINC Database Search


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MMsINC code: MMs02300679

Type: Ionized
Formula: C₉H₁₁O₄-

SMILES:

OC(=O)CC(C(=O)[O-])C1CCC=C1

InChI:

InChI=1/C9H12O4/c10-8(11)5-7(9(12)13)6-3-1-2-4-6/h1,3,6-7H,2,4-5H2,(H,10,11)(H,12,13)/p-1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.21037 kcal/mol

Physical Properties
Molecular Weight: 183.183 g/mol	logS: -0.6028	SlogP: -0.2066	Reactive groups: 0

Topological Properties
Globularity: 0.113743	Sterimol/B1: 2.51077	Sterimol/B2: 3.15983	Sterimol/B3: 3.22926
Sterimol/B4: 4.82045	Sterimol/L: 11.2884

Surface and Volume Properties
Accessible surface: 363.228	Positive charged surface: 199.99	Negative charged surface: 163.238	Volume: 167.375
Hydrophobic surface: 173.377	Hydrophilic surface: 189.851

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02300678
NCID-ZINC01664428