MMsINC Database Search


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MMsINC code: MMs02493803

Type: Ionized
Formula: C₁₁H₁₅O₃-

SMILES:

O=C1C=C(CCCC(=O)[O-])C(CC1)C

InChI:

InChI=1/C11H16O3/c1-8-5-6-10(12)7-9(8)3-2-4-11(13)14/h7-8H,2-6H2,1H3,(H,13,14)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1582 kcal/mol

Physical Properties
Molecular Weight: 195.238 g/mol	logS: -1.91577	SlogP: 0.832	Reactive groups: 1

Topological Properties
Globularity: 0.104077	Sterimol/B1: 2.38967	Sterimol/B2: 3.15109	Sterimol/B3: 3.73452
Sterimol/B4: 6.58821	Sterimol/L: 13.1726

Surface and Volume Properties
Accessible surface: 407.026	Positive charged surface: 246.011	Negative charged surface: 161.015	Volume: 195.875
Hydrophobic surface: 243.815	Hydrophilic surface: 163.211

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02493802
NCID-ZINC05742943