MMsINC Database Search


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MMsINC code: MMs02253216

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6613 kcal/mol

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

Topological Properties
Globularity: 0.129899	Sterimol/B1: 2.35233	Sterimol/B2: 2.56659	Sterimol/B3: 4.4414
Sterimol/B4: 6.57351	Sterimol/L: 13.122

Surface and Volume Properties
Accessible surface: 404.66	Positive charged surface: 245.623	Negative charged surface: 159.036	Volume: 196.5
Hydrophobic surface: 242.749	Hydrophilic surface: 161.911

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:

MMs02253215
NCID-ZINC01600013