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MMsINC code: MMs02890212

Type: Ionized
Formula: C₂₁H₂₆NO₃+

SMILES:

O(CC1[NH+](CCCC1)C)C(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO3/c1-22-15-9-8-14-19(22)16-25-20(23)21(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,19,24H,8-9,14-16H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3132 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -3.95962	SlogP: 1.8444	Reactive groups: 0

Topological Properties
Globularity: 0.266053	Sterimol/B1: 3.14566	Sterimol/B2: 4.87903	Sterimol/B3: 5.80931
Sterimol/B4: 6.19582	Sterimol/L: 13.5276

Surface and Volume Properties
Accessible surface: 558.039	Positive charged surface: 394.186	Negative charged surface: 163.853	Volume: 351.25
Hydrophobic surface: 483.317	Hydrophilic surface: 74.722

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:

MMs02890211
PUBCHEM-ZINC02506017