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ASINEX-ZINC04503161

MMsINC code: MMs00344732

Type: Ionized
Formula: C₂₂H₂₀NO₄-

SMILES:

o1c2cc(NC(=O)C3CC(C)=C(CC3C(=O)[O-])C)ccc2c2c1cccc2

InChI:

InChI=1/C22H21NO4/c1-12-9-17(18(22(25)26)10-13(12)2)21(24)23-14-7-8-16-15-5-3-4-6-19(15)27-20(16)11-14/h3-8,11,17-18H,9-10H2,1-2H3,(H,23,24)(H,25,26)/p-1/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0879 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 362.405 g/mol	logS: -5.72753	SlogP: 3.637	Reactive groups: 0

Topological Properties
Globularity: 0.0665419	Sterimol/B1: 2.30083	Sterimol/B2: 3.0981	Sterimol/B3: 5.03457
Sterimol/B4: 7.93337	Sterimol/L: 17.113

Surface and Volume Properties
Accessible surface: 608.94	Positive charged surface: 351.261	Negative charged surface: 246.762	Volume: 346.5
Hydrophobic surface: 508.41	Hydrophilic surface: 100.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00344731
ASINEX-ZINC04503161