MMsINC Database Search


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MMsINC code: MMs00009404

Type: Ionized
Formula: C₁₁H₁₃O₂-

SMILES:

O=C([O-])CCCCc1ccccc1

InChI:

InChI=1/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8754 kcal/mol

Physical Properties
Molecular Weight: 177.223 g/mol	logS: -2.58856	SlogP: 1.14927	Reactive groups: 0

Topological Properties
Globularity: 0.074188	Sterimol/B1: 2.49836	Sterimol/B2: 3.63285	Sterimol/B3: 3.63518
Sterimol/B4: 3.64971	Sterimol/L: 14.1631

Surface and Volume Properties
Accessible surface: 407.841	Positive charged surface: 235.16	Negative charged surface: 172.68	Volume: 186.125
Hydrophobic surface: 308.931	Hydrophilic surface: 98.91

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

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:

MMs00009403
ACROSORGANICS-ZINC01577134