MMsINC Database Search


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MMsINC code: MMs03084513

Type: Ionized
Formula: C₁₁H₈NO₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1C=O)C

InChI:

InChI=1/C11H9NO3/c1-12-9-5-3-2-4-7(9)8(6-13)10(12)11(14)15/h2-6H,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6421 kcal/mol

Physical Properties
Molecular Weight: 202.189 g/mol	logS: -1.95767	SlogP: 0.7135	Reactive groups: 1

Topological Properties
Globularity: 0.0316532	Sterimol/B1: 2.19723	Sterimol/B2: 2.58437	Sterimol/B3: 2.82944
Sterimol/B4: 7.17358	Sterimol/L: 10.9594

Surface and Volume Properties
Accessible surface: 379.067	Positive charged surface: 190.512	Negative charged surface: 182.513	Volume: 183.5
Hydrophobic surface: 244.325	Hydrophilic surface: 134.742

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03084512
PUBCHEM-ZINC03913682