MMsINC Database Search


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MMsINC code: MMs02826889

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1913 kcal/mol

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

Topological Properties
Globularity: 0.133605	Sterimol/B1: 3.6438	Sterimol/B2: 3.83014	Sterimol/B3: 6.31652
Sterimol/B4: 8.05748	Sterimol/L: 14.0338

Surface and Volume Properties
Accessible surface: 617.525	Positive charged surface: 434.237	Negative charged surface: 183.288	Volume: 354
Hydrophobic surface: 542.736	Hydrophilic surface: 74.789

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:

MMs02826888
PUBCHEM-ZINC01853100