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MMsINC code: MMs01827080

Type: Ionized
Formula: C₂₁H₂₀NO₃-

SMILES:

O(CCCCC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C21H21NO3/c1-2-3-6-13-25-16-11-9-15(10-12-16)20-14-18(21(23)24)17-7-4-5-8-19(17)22-20/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1707 kcal/mol

Physical Properties
Molecular Weight: 334.395 g/mol	logS: -6.20825	SlogP: 3.8343	Reactive groups: 0

Topological Properties
Globularity: 0.0120928	Sterimol/B1: 2.55031	Sterimol/B2: 3.27666	Sterimol/B3: 4.99977
Sterimol/B4: 5.09981	Sterimol/L: 21.48

Surface and Volume Properties
Accessible surface: 631.755	Positive charged surface: 373.225	Negative charged surface: 248.068	Volume: 334.25
Hydrophobic surface: 503.882	Hydrophilic surface: 127.873

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

search links for this molecule:

Parent related molecule:

MMs01827079
IBS-ZINC02299243