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AURORAFEINCHEMIE-ZINC02097474

MMsINC code: MMs00449749

Type: Ionized
Formula: C₁₉H₂₂NO₆-

SMILES:

O1c2c(ccc(OC(C(=O)NC(CCCC)C(=O)[O-])C)c2)C(=CC1=O)C

InChI:

InChI=1/C19H23NO6/c1-4-5-6-15(19(23)24)20-18(22)12(3)25-13-7-8-14-11(2)9-17(21)26-16(14)10-13/h7-10,12,15H,4-6H2,1-3H3,(H,20,22)(H,23,24)/p-1/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1647 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 360.386 g/mol	logS: -5.46727	SlogP: 1.2011	Reactive groups: 0

Topological Properties
Globularity: 0.0847679	Sterimol/B1: 2.35796	Sterimol/B2: 4.28526	Sterimol/B3: 4.85594
Sterimol/B4: 8.96862	Sterimol/L: 16.9861

Surface and Volume Properties
Accessible surface: 646.742	Positive charged surface: 380.842	Negative charged surface: 265.9	Volume: 341.875
Hydrophobic surface: 421.312	Hydrophilic surface: 225.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00449748
AURORAFEINCHEMIE-ZINC02097474