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BACHEM-ZINC02560893

MMsINC code: MMs00484007

Type: Ionized
Formula: C₁₅H₁₉N₂O₅-

SMILES:

o1cccc1\C=C\C(=O)NCC(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C15H20N2O5/c1-10(2)8-12(15(20)21)17-14(19)9-16-13(18)6-5-11-4-3-7-22-11/h3-7,10,12H,8-9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/p-1/b6-5+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4127 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -3.77668	SlogP: -0.3102	Reactive groups: 0

Topological Properties
Globularity: 0.0478107	Sterimol/B1: 2.41902	Sterimol/B2: 2.56216	Sterimol/B3: 5.08877
Sterimol/B4: 7.11415	Sterimol/L: 17.9712

Surface and Volume Properties
Accessible surface: 585.266	Positive charged surface: 328.121	Negative charged surface: 257.144	Volume: 293.625
Hydrophobic surface: 373.338	Hydrophilic surface: 211.928

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

MMs00484006
BACHEM-ZINC02560893