MMsINC Database Search


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MMsINC code: MMs02408930

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)=41.453 kcal/mol

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

Topological Properties
Globularity: 0.202146	Sterimol/B1: 3.77508	Sterimol/B2: 4.05897	Sterimol/B3: 4.19507
Sterimol/B4: 4.75746	Sterimol/L: 12.2673

Surface and Volume Properties
Accessible surface: 455.449	Positive charged surface: 263.25	Negative charged surface: 192.199	Volume: 250.625
Hydrophobic surface: 330.511	Hydrophilic surface: 124.938

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:

MMs02408929
NCID-ZINC04805038