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MMsINC code: MMs01580263

Type: Neutral
Formula: C₁₉H₃₀NO₃+

SMILES:

O(CC(O)C[NH2+]C1CCCCCC1)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C19H29NO3/c1-2-19(22)15-9-11-18(12-10-15)23-14-17(21)13-20-16-7-5-3-4-6-8-16/h9-12,16-17,20-21H,2-8,13-14H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.939 kcal/mol

Physical Properties
Molecular Weight: 320.453 g/mol	logS: -3.47567	SlogP: 2.3052	Reactive groups: 0

Topological Properties
Globularity: 0.0259873	Sterimol/B1: 3.06964	Sterimol/B2: 3.43484	Sterimol/B3: 3.44582
Sterimol/B4: 5.68362	Sterimol/L: 21.0832

Surface and Volume Properties
Accessible surface: 640.257	Positive charged surface: 481.24	Negative charged surface: 159.017	Volume: 341.25
Hydrophobic surface: 529.685	Hydrophilic surface: 110.572

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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Ions/Tautomers related molecules

MMs01580264
ENAMINE-ZINC05060493