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NCID-ZINC01641766

MMsINC code: MMs02283754

Type: Ionized
Formula: C₂₀H₂₆NO₃+

SMILES:

O(C(=O)C(O)(C#CCC)c1ccccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C20H25NO3/c1-3-4-12-20(23,15-8-6-5-7-9-15)19(22)24-18-13-16-10-11-17(14-18)21(16)2/h5-9,16-18,23H,3,10-11,13-14H2,1-2H3/p+1/t16-,17+,18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4914 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 328.432 g/mol	logS: -4.3066	SlogP: 1.35041	Reactive groups: 0

Topological Properties
Globularity: 0.105584	Sterimol/B1: 2.54342	Sterimol/B2: 3.79818	Sterimol/B3: 3.95802
Sterimol/B4: 9.90967	Sterimol/L: 15.4296

Surface and Volume Properties
Accessible surface: 616.012	Positive charged surface: 445.916	Negative charged surface: 170.096	Volume: 342.5
Hydrophobic surface: 496.829	Hydrophilic surface: 119.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02283753
NCID-ZINC01641766