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MMsINC code: MMs02848574

Type: Ionized
Formula: C₂₀H₂₂NO₃+

SMILES:

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

InChI:

InChI=1/C20H21NO3/c1-21-14-8-13-20(15-21,18(22)16-9-4-2-5-10-16)24-19(23)17-11-6-3-7-12-17/h2-7,9-12H,8,13-15H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1425 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -4.29174	SlogP: 1.7736	Reactive groups: 0

Topological Properties
Globularity: 0.218719	Sterimol/B1: 2.47798	Sterimol/B2: 2.79804	Sterimol/B3: 5.79784
Sterimol/B4: 8.2316	Sterimol/L: 14.1084

Surface and Volume Properties
Accessible surface: 567.12	Positive charged surface: 378.502	Negative charged surface: 188.618	Volume: 328.875
Hydrophobic surface: 504.167	Hydrophilic surface: 62.953

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02848573
PUBCHEM-ZINC02010154