MMsINC Database Search


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MMsINC code: MMs02329066

Type: Ionized
Formula: C₁₅H₁₆NO₄-

SMILES:

OC1CC2N(C(CC2)C1C(=O)[O-])C(=O)c1ccccc1

InChI:

InChI=1/C15H17NO4/c17-12-8-10-6-7-11(13(12)15(19)20)16(10)14(18)9-4-2-1-3-5-9/h1-5,10-13,17H,6-8H2,(H,19,20)/p-1/t10-,11+,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9838 kcal/mol

Physical Properties
Molecular Weight: 274.296 g/mol	logS: -2.13824	SlogP: -0.2095	Reactive groups: 0

Topological Properties
Globularity: 0.22701	Sterimol/B1: 3.63785	Sterimol/B2: 4.07876	Sterimol/B3: 4.84137
Sterimol/B4: 5.00907	Sterimol/L: 11.9263

Surface and Volume Properties
Accessible surface: 449.066	Positive charged surface: 252.97	Negative charged surface: 196.095	Volume: 254.75
Hydrophobic surface: 322.623	Hydrophilic surface: 126.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02329065
NCID-ZINC01698794