MMsINC Database Search


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MMsINC code: MMs00275642

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])C1CC1

InChI:

InChI=1/C11H11NO3/c13-10(7-1-2-7)12-9-5-3-8(4-6-9)11(14)15/h3-7H,1-2H2,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4426 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -2.12568	SlogP: 0.3986	Reactive groups: 0

Topological Properties
Globularity: 0.0279721	Sterimol/B1: 2.55554	Sterimol/B2: 2.84624	Sterimol/B3: 3.03221
Sterimol/B4: 4.86464	Sterimol/L: 14.062

Surface and Volume Properties
Accessible surface: 409.477	Positive charged surface: 209.269	Negative charged surface: 200.208	Volume: 193.375
Hydrophobic surface: 241.613	Hydrophilic surface: 167.864

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

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

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Parent related molecule:

MMs00275641
ASINEX-ZINC02597409