MMsINC Database Search


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MMsINC code: MMs02179314

Type: Ionized
Formula: C₁₁H₁₇O₃-

SMILES:

O=C(C)C1(CCC(C(=O)[O-])C1(C)C)C

InChI:

InChI=1/C11H18O3/c1-7(12)11(4)6-5-8(9(13)14)10(11,2)3/h8H,5-6H2,1-4H3,(H,13,14)/p-1/t8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5829 kcal/mol

Physical Properties
Molecular Weight: 197.254 g/mol	logS: -1.68486	SlogP: 0.7678	Reactive groups: 0

Topological Properties
Globularity: 0.461853	Sterimol/B1: 3.48966	Sterimol/B2: 3.78432	Sterimol/B3: 4.05229
Sterimol/B4: 4.49222	Sterimol/L: 10.7753

Surface and Volume Properties
Accessible surface: 369.994	Positive charged surface: 217.708	Negative charged surface: 152.285	Volume: 199.5
Hydrophobic surface: 232.32	Hydrophilic surface: 137.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02179313
MDPI-ZINC03845917