MMsINC Database Search


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MMsINC code: MMs00275315

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C1N(CC(C1)C(=O)[O-])c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H13NO3/c17-14-8-11(15(18)19)9-16(14)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11H,8-9H2,(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8594 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -3.40239	SlogP: 0.9426	Reactive groups: 0

Topological Properties
Globularity: 0.0422328	Sterimol/B1: 2.85241	Sterimol/B2: 3.01764	Sterimol/B3: 3.16374
Sterimol/B4: 7.09126	Sterimol/L: 13.3868

Surface and Volume Properties
Accessible surface: 449.096	Positive charged surface: 229.226	Negative charged surface: 209.578	Volume: 239.125
Hydrophobic surface: 325.09	Hydrophilic surface: 124.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00275314
ASINEX-ZINC02578305