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MMsINC code: MMs02826891

Type: Ionized
Formula: C₂₁H₂₆NO₃+

SMILES:

O(C(=O)C(O)(Cc1ccccc1)c1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C21H25NO3/c1-22-14-12-19(13-15-22)25-20(23)21(24,18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19,24H,12-16H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2486 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -3.81932	SlogP: 1.64867	Reactive groups: 0

Topological Properties
Globularity: 0.139088	Sterimol/B1: 3.09135	Sterimol/B2: 3.70121	Sterimol/B3: 3.86078
Sterimol/B4: 8.13463	Sterimol/L: 15.5691

Surface and Volume Properties
Accessible surface: 603.479	Positive charged surface: 421.854	Negative charged surface: 181.625	Volume: 352.375
Hydrophobic surface: 526.015	Hydrophilic surface: 77.464

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

search links for this molecule:

Parent related molecule:

MMs02826890
PUBCHEM-ZINC01853103