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AURORAFEINCHEMIE-ZINC02114472

MMsINC code: MMs00450523

Type: Ionized
Formula: C₂₁H₁₈NO₆-

SMILES:

O1c2c(C(C)=C(CC(=O)NC(C(=O)[O-])c3ccccc3)C1=O)c(O)cc(c2)C

InChI:

InChI=1/C21H19NO6/c1-11-8-15(23)18-12(2)14(21(27)28-16(18)9-11)10-17(24)22-19(20(25)26)13-6-4-3-5-7-13/h3-9,19,23H,10H2,1-2H3,(H,22,24)(H,25,26)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3577 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.376 g/mol	logS: -5.30164	SlogP: 1.48612	Reactive groups: 0

Topological Properties
Globularity: 0.0657085	Sterimol/B1: 2.92758	Sterimol/B2: 3.7639	Sterimol/B3: 4.67233
Sterimol/B4: 5.78919	Sterimol/L: 18.3947

Surface and Volume Properties
Accessible surface: 627.607	Positive charged surface: 343.494	Negative charged surface: 284.113	Volume: 348.875
Hydrophobic surface: 437.082	Hydrophilic surface: 190.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00450522
AURORAFEINCHEMIE-ZINC02114472