MMsINC Database Search


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MMsINC code: MMs02353094

Type: Ionized
Formula: C₁₁H₁₇O₄-

SMILES:

OC(=O)CC1(CCCCC1CC(=O)[O-])C

InChI:

InChI=1/C11H18O4/c1-11(7-10(14)15)5-3-2-4-8(11)6-9(12)13/h8H,2-7H2,1H3,(H,12,13)(H,14,15)/p-1/t8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8649 kcal/mol

Physical Properties
Molecular Weight: 213.253 g/mol	logS: -2.48411	SlogP: 0.7976	Reactive groups: 0

Topological Properties
Globularity: 0.282375	Sterimol/B1: 1.99727	Sterimol/B2: 4.18189	Sterimol/B3: 5.08339
Sterimol/B4: 5.24669	Sterimol/L: 11.3282

Surface and Volume Properties
Accessible surface: 401.941	Positive charged surface: 247.503	Negative charged surface: 154.438	Volume: 207
Hydrophobic surface: 215.767	Hydrophilic surface: 186.174

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:

MMs02353093
NCID-ZINC01730046