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MMsINC code: MMs02462158

Type: Ionized
Formula: C₂₀H₂₈NO₃+

SMILES:

O(CC=1C2[NH+](C(CC=1)CC2)C)C(=O)C(O)(C(C)C)c1ccccc1

InChI:

InChI=1/C20H27NO3/c1-14(2)20(23,16-7-5-4-6-8-16)19(22)24-13-15-9-10-17-11-12-18(15)21(17)3/h4-9,14,17-18,23H,10-13H2,1-3H3/p+1/t17-,18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2798 kcal/mol

Physical Properties
Molecular Weight: 330.448 g/mol	logS: -3.26687	SlogP: 1.7607	Reactive groups: 0

Topological Properties
Globularity: 0.108243	Sterimol/B1: 2.36349	Sterimol/B2: 3.65214	Sterimol/B3: 4.47794
Sterimol/B4: 8.59493	Sterimol/L: 14.7912

Surface and Volume Properties
Accessible surface: 605.472	Positive charged surface: 433.562	Negative charged surface: 171.91	Volume: 346.5
Hydrophobic surface: 487.818	Hydrophilic surface: 117.654

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

search links for this molecule:

Parent related molecule:

MMs02462157
NCID-ZINC05437675