MMsINC Database Search


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MMsINC code: MMs03707760

Type: Ionized
Formula: C₁₁H₁₈NO₂+

SMILES:

O(C(C[NH2+]CCO)c1ccccc1)C

InChI:

InChI=1/C11H17NO2/c1-14-11(9-12-7-8-13)10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4387 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -1.04109	SlogP: 0.0253	Reactive groups: 0

Topological Properties
Globularity: 0.129804	Sterimol/B1: 2.28649	Sterimol/B2: 3.66901	Sterimol/B3: 3.76761
Sterimol/B4: 6.30181	Sterimol/L: 13.6073

Surface and Volume Properties
Accessible surface: 448.279	Positive charged surface: 356.827	Negative charged surface: 91.4521	Volume: 210.25
Hydrophobic surface: 374.393	Hydrophilic surface: 73.886

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03707759
PUBCHEM-ZINC06403155