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MMsINC code: MMs00829840

Type: Ionized
Formula: C₂₀H₂₂NO₃+

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(O)c2C[NH+]1CCC(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1972 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -5.44604	SlogP: 2.673	Reactive groups: 0

Topological Properties
Globularity: 0.0643739	Sterimol/B1: 2.86076	Sterimol/B2: 4.99325	Sterimol/B3: 5.09376
Sterimol/B4: 5.11014	Sterimol/L: 17.4554

Surface and Volume Properties
Accessible surface: 562.236	Positive charged surface: 383.278	Negative charged surface: 169.341	Volume: 320.125
Hydrophobic surface: 443.224	Hydrophilic surface: 119.012

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

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:

MMs00829839
CHEMDIV-ZINC00044984