MMsINC Database Search


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MMsINC code: MMs03307406

Type: Ionized
Formula: C₁₁H₁₈NO₂+

SMILES:

Oc1cc(ccc1)C(O)C[NH+](CC)C

InChI:

InChI=1/C11H17NO2/c1-3-12(2)8-11(14)9-5-4-6-10(13)7-9/h4-7,11,13-14H,3,8H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1771 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -0.99466	SlogP: 0.0557	Reactive groups: 0

Topological Properties
Globularity: 0.0708127	Sterimol/B1: 3.25687	Sterimol/B2: 3.26896	Sterimol/B3: 3.65088
Sterimol/B4: 4.75212	Sterimol/L: 13.5211

Surface and Volume Properties
Accessible surface: 433.942	Positive charged surface: 318.09	Negative charged surface: 115.852	Volume: 210.25
Hydrophobic surface: 299.485	Hydrophilic surface: 134.457

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

MMs03307405
PUBCHEM-ZINC05561408