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MMsINC code: MMs02280568

Type: Ionized
Formula: C₁₁H₁₈NO₂+

SMILES:

O(C)c1cc(cc(OC)c1)CC([NH3+])C

InChI:

InChI=1/C11H17NO2/c1-8(12)4-9-5-10(13-2)7-11(6-9)14-3/h5-8H,4,12H2,1-3H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0914 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -1.51485	SlogP: 0.87667	Reactive groups: 0

Topological Properties
Globularity: 0.0846885	Sterimol/B1: 3.17571	Sterimol/B2: 3.60336	Sterimol/B3: 4.86117
Sterimol/B4: 5.30238	Sterimol/L: 12.0482

Surface and Volume Properties
Accessible surface: 439.468	Positive charged surface: 365.865	Negative charged surface: 73.603	Volume: 212
Hydrophobic surface: 347.234	Hydrophilic surface: 92.234

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02280567
NCID-ZINC01637811