MMsINC Database Search


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MMsINC code: MMs00001908

Type: Ionized
Formula: C₁₃H₁₂NO₃-

SMILES:

O(C)c1c2c(cccc2)c(cc1)C(N)C(=O)[O-]

InChI:

InChI=1/C13H13NO3/c1-17-11-7-6-10(12(14)13(15)16)8-4-2-3-5-9(8)11/h2-7,12H,14H2,1H3,(H,15,16)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.671 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -3.23435	SlogP: 0.6936	Reactive groups: 0

Topological Properties
Globularity: 0.0806977	Sterimol/B1: 2.38545	Sterimol/B2: 3.34468	Sterimol/B3: 3.67537
Sterimol/B4: 7.52091	Sterimol/L: 11.5984

Surface and Volume Properties
Accessible surface: 424.022	Positive charged surface: 246.77	Negative charged surface: 166.999	Volume: 218.5
Hydrophobic surface: 290.938	Hydrophilic surface: 133.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00001907
ACDBLOCKS-ZINC04202362