MMsINC Database Search


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MMsINC code: MMs02862710

Type: Ionized
Formula: C₁₁H₁₈NO₃+

SMILES:

Oc1cc(ccc1O)C(O)C[NH2+]CCC

InChI:

InChI=1/C11H17NO3/c1-2-5-12-7-11(15)8-3-4-9(13)10(14)6-8/h3-4,6,11-15H,2,5,7H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6578 kcal/mol

Physical Properties
Molecular Weight: 212.269 g/mol	logS: -0.70353	SlogP: 0.2001	Reactive groups: 0

Topological Properties
Globularity: 0.0596218	Sterimol/B1: 2.47841	Sterimol/B2: 3.48989	Sterimol/B3: 4.28715
Sterimol/B4: 4.38586	Sterimol/L: 15.4509

Surface and Volume Properties
Accessible surface: 455.212	Positive charged surface: 335.265	Negative charged surface: 119.947	Volume: 215.75
Hydrophobic surface: 283.235	Hydrophilic surface: 171.977

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02862709
PUBCHEM-ZINC02040368