MMsINC Database Search


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MMsINC code: MMs00835288

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

O=C1N(Cc2c1cccc2)C(C(=O)[O-])C

InChI:

InChI=1/C11H11NO3/c1-7(11(14)15)12-6-8-4-2-3-5-9(8)10(12)13/h2-5,7H,6H2,1H3,(H,14,15)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2462 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -2.13092	SlogP: 0.0472	Reactive groups: 0

Topological Properties
Globularity: 0.0983708	Sterimol/B1: 2.48659	Sterimol/B2: 3.3792	Sterimol/B3: 4.50721
Sterimol/B4: 4.83341	Sterimol/L: 11.9086

Surface and Volume Properties
Accessible surface: 391.411	Positive charged surface: 211.831	Negative charged surface: 179.58	Volume: 191.25
Hydrophobic surface: 258.366	Hydrophilic surface: 133.045

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:

MMs00835287
CHEMDIV-ZINC00170224