MMsINC Database Search


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MMsINC code: MMs01243300

Type: Ionized
Formula: C₁₁H₁₃O₂-

SMILES:

O=C([O-])C(CCC)c1ccccc1

InChI:

InChI=1/C11H14O2/c1-2-6-10(11(12)13)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H,12,13)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3332 kcal/mol

Physical Properties
Molecular Weight: 177.223 g/mol	logS: -2.90841	SlogP: 1.3202	Reactive groups: 0

Topological Properties
Globularity: 0.167623	Sterimol/B1: 2.52859	Sterimol/B2: 3.08642	Sterimol/B3: 4.65716
Sterimol/B4: 5.18612	Sterimol/L: 12.4964

Surface and Volume Properties
Accessible surface: 398.648	Positive charged surface: 222.817	Negative charged surface: 175.831	Volume: 187.625
Hydrophobic surface: 303.718	Hydrophilic surface: 94.93

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

MMs01243299
ENAMINE-ZINC01676327