MMsINC Database Search


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MMsINC code: MMs03940655

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

Oc1[n+]([O-])cc2c(cccc2)c1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.174 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.59949	SlogP: 1.3814	Reactive groups: 0

Topological Properties
Globularity: 0.0704301	Sterimol/B1: 2.30499	Sterimol/B2: 2.72115	Sterimol/B3: 4.04964
Sterimol/B4: 7.13255	Sterimol/L: 10.6885

Surface and Volume Properties
Accessible surface: 384.656	Positive charged surface: 181.132	Negative charged surface: 193.726	Volume: 185.375
Hydrophobic surface: 271.52	Hydrophilic surface: 113.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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: no related molecules available.