MMsINC Database Search


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MMsINC code: MMs01243220

Type: Neutral
Formula: C₁₄H₁₂NO₃-

SMILES:

O=C(NCC(=O)[O-])Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C14H13NO3/c16-13(15-9-14(17)18)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0756 kcal/mol

Physical Properties
Molecular Weight: 242.254 g/mol	logS: -3.72665	SlogP: 0.24837	Reactive groups: 0

Topological Properties
Globularity: 0.0628792	Sterimol/B1: 2.46151	Sterimol/B2: 3.0478	Sterimol/B3: 3.28307
Sterimol/B4: 7.31677	Sterimol/L: 13.9248

Surface and Volume Properties
Accessible surface: 464.093	Positive charged surface: 239.821	Negative charged surface: 213.498	Volume: 230.5
Hydrophobic surface: 327.703	Hydrophilic surface: 136.39

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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Ions/Tautomers related molecules

MMs01243221
ENAMINE-ZINC01667259