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MMsINC code: MMs02165169

Type: Ionized
Formula: C₂₁H₂₂NO₅-

SMILES:

O1CCN(CC1)c1ccccc1OC(=O)CC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H23NO5/c23-20(24)14-17(16-6-2-1-3-7-16)15-21(25)27-19-9-5-4-8-18(19)22-10-12-26-13-11-22/h1-9,17H,10-15H2,(H,23,24)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2326 kcal/mol

Physical Properties
Molecular Weight: 368.409 g/mol	logS: -3.67399	SlogP: 1.7425	Reactive groups: 0

Topological Properties
Globularity: 0.112602	Sterimol/B1: 3.59522	Sterimol/B2: 3.88971	Sterimol/B3: 4.42784
Sterimol/B4: 8.68506	Sterimol/L: 13.723

Surface and Volume Properties
Accessible surface: 582.862	Positive charged surface: 363.557	Negative charged surface: 219.305	Volume: 355.125
Hydrophobic surface: 460.238	Hydrophilic surface: 122.624

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

MMs02165168
MAYBRIDGE-ZINC04307744