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AURORAFEINCHEMIE-ZINC02145975

MMsINC code: MMs00451507

Type: Ionized
Formula: C₂₂H₂₀NO₆-

SMILES:

O1c2c(ccc(OCC(=O)NC(C(=O)[O-])C)c2)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C22H21NO6/c1-13-17-9-8-16(28-12-20(24)23-14(2)21(25)26)11-19(17)29-22(27)18(13)10-15-6-4-3-5-7-15/h3-9,11,14H,10,12H2,1-2H3,(H,23,24)(H,25,26)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4835 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.403 g/mol	logS: -5.74681	SlogP: 1.25517	Reactive groups: 0

Topological Properties
Globularity: 0.0493285	Sterimol/B1: 2.25037	Sterimol/B2: 3.7907	Sterimol/B3: 4.77618
Sterimol/B4: 6.88325	Sterimol/L: 20.9602

Surface and Volume Properties
Accessible surface: 668.307	Positive charged surface: 375.132	Negative charged surface: 293.175	Volume: 367.625
Hydrophobic surface: 468.23	Hydrophilic surface: 200.077

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00451506
AURORAFEINCHEMIE-ZINC02145975