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MMsINC code: MMs02842422

Type: Ionized
Formula: C₁₈H₂₆NO₃+

SMILES:

O(C)c1cc2c(cc1OC)CCC(C[NH+]1CCCCC1)C2=O

InChI:

InChI=1/C18H25NO3/c1-21-16-10-13-6-7-14(12-19-8-4-3-5-9-19)18(20)15(13)11-17(16)22-2/h10-11,14H,3-9,12H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0383 kcal/mol

Physical Properties
Molecular Weight: 304.41 g/mol	logS: -2.87377	SlogP: 1.51767	Reactive groups: 0

Topological Properties
Globularity: 0.0447221	Sterimol/B1: 2.00007	Sterimol/B2: 3.24023	Sterimol/B3: 3.70822
Sterimol/B4: 7.38262	Sterimol/L: 16.8439

Surface and Volume Properties
Accessible surface: 573.413	Positive charged surface: 477.167	Negative charged surface: 96.2462	Volume: 312.75
Hydrophobic surface: 514.07	Hydrophilic surface: 59.343

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02842421
PUBCHEM-ZINC02000102