MMsINC Database Search


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MMsINC code: MMs02671618

Type: Ionized
Formula: C₁₈H₂₂NO₃+

SMILES:

Oc1c(C[NH+](C)C)c(O)ccc1C(=O)Cc1ccccc1C

InChI:

InChI=1/C18H21NO3/c1-12-6-4-5-7-13(12)10-17(21)14-8-9-16(20)15(18(14)22)11-19(2)3/h4-9,20,22H,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5513 kcal/mol

Physical Properties
Molecular Weight: 300.378 g/mol	logS: -3.11624	SlogP: 1.74249	Reactive groups: 0

Topological Properties
Globularity: 0.108565	Sterimol/B1: 2.15209	Sterimol/B2: 4.31548	Sterimol/B3: 5.9805
Sterimol/B4: 6.33024	Sterimol/L: 15.6496

Surface and Volume Properties
Accessible surface: 567.282	Positive charged surface: 401.615	Negative charged surface: 165.667	Volume: 307.375
Hydrophobic surface: 442.586	Hydrophilic surface: 124.696

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02671617
PUBCHEM-ZINC00390273