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OAKWOOD-ZINC04294452

MMsINC code: MMs02552079

Type: Ionized
Formula: C₂₀H₂₂NO₅-

SMILES:

O(C(C)(C)C)C(=O)NC(C(O)c1ccc(cc1)-c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C20H23NO5/c1-20(2,3)26-19(25)21-16(18(23)24)17(22)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,16-17,22H,1-3H3,(H,21,25)(H,23,24)/p-1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5707 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.398 g/mol	logS: -5.06959	SlogP: 2.1257	Reactive groups: 0

Topological Properties
Globularity: 0.0437944	Sterimol/B1: 2.33743	Sterimol/B2: 2.87826	Sterimol/B3: 5.18476
Sterimol/B4: 6.73994	Sterimol/L: 19.7194

Surface and Volume Properties
Accessible surface: 643.32	Positive charged surface: 362.082	Negative charged surface: 275.668	Volume: 344.875
Hydrophobic surface: 457.589	Hydrophilic surface: 185.731

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

MMs02552078
OAKWOOD-ZINC04294452