MMsINC Database Search


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MMsINC code: MMs02417014

Type: Ionized
Formula: C₁₁H₁₇O₄-

SMILES:

OC1C2C(CCCC2C(=O)[O-])C(O)CC1

InChI:

InChI=1/C11H18O4/c12-8-4-5-9(13)10-6(8)2-1-3-7(10)11(14)15/h6-10,12-13H,1-5H2,(H,14,15)/p-1/t6-,7-,8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0587 kcal/mol

Physical Properties
Molecular Weight: 213.253 g/mol	logS: -0.97087	SlogP: -0.7156	Reactive groups: 0

Topological Properties
Globularity: 0.252952	Sterimol/B1: 2.15886	Sterimol/B2: 2.98102	Sterimol/B3: 3.57849
Sterimol/B4: 6.12963	Sterimol/L: 10.2086

Surface and Volume Properties
Accessible surface: 377.386	Positive charged surface: 257.773	Negative charged surface: 119.612	Volume: 198.5
Hydrophobic surface: 248.016	Hydrophilic surface: 129.37

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 5

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:

MMs02417013
NCID-ZINC04934199