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MMsINC code: MMs02847361

Type: Ionized
Formula: C₁₉H₂₈NO₃+

SMILES:

O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C19H27NO3/c1-20-13-11-17(12-14-20)23-18(21)19(22,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-17,22H,5-6,9-14H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.559 kcal/mol

Physical Properties
Molecular Weight: 318.437 g/mol	logS: -3.6491	SlogP: 1.5962	Reactive groups: 0

Topological Properties
Globularity: 0.0824719	Sterimol/B1: 3.64294	Sterimol/B2: 3.82233	Sterimol/B3: 5.63359
Sterimol/B4: 6.3125	Sterimol/L: 14.6838

Surface and Volume Properties
Accessible surface: 587.944	Positive charged surface: 455.882	Negative charged surface: 132.062	Volume: 331.5
Hydrophobic surface: 505.519	Hydrophilic surface: 82.425

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

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Parent related molecule:

MMs02847360
PUBCHEM-ZINC02007965