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MMsINC code: MMs02811463

Type: Ionized
Formula: C₁₉H₃₀NO₃+

SMILES:

O(CC(O)C[NH+](CC)C1CCCCC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H29NO3/c1-3-20(17-7-5-4-6-8-17)13-18(22)14-23-19-11-9-16(10-12-19)15(2)21/h9-12,17-18,22H,3-8,13-14H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0728 kcal/mol

Physical Properties
Molecular Weight: 320.453 g/mol	logS: -3.21684	SlogP: 1.8664	Reactive groups: 0

Topological Properties
Globularity: 0.0509046	Sterimol/B1: 2.42314	Sterimol/B2: 3.59974	Sterimol/B3: 3.74283
Sterimol/B4: 8.06877	Sterimol/L: 18.2387

Surface and Volume Properties
Accessible surface: 623.46	Positive charged surface: 453.15	Negative charged surface: 170.31	Volume: 341
Hydrophobic surface: 524.098	Hydrophilic surface: 99.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02811462
PUBCHEM-ZINC01475576