MMsINC Database Search


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MMsINC code: MMs02137807

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\C(=O)C

InChI:

InChI=1/C11H9NO2/c1-7(13)6-9-8-4-2-3-5-10(8)12-11(9)14/h2-6H,1H3,(H,12,14)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7091 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -2.56349	SlogP: 1.6111	Reactive groups: 1

Topological Properties
Globularity: 0.00879297	Sterimol/B1: 2.28694	Sterimol/B2: 2.44816	Sterimol/B3: 3.51965
Sterimol/B4: 4.90559	Sterimol/L: 12.7496

Surface and Volume Properties
Accessible surface: 376.73	Positive charged surface: 217.19	Negative charged surface: 159.541	Volume: 178.625
Hydrophobic surface: 279.227	Hydrophilic surface: 97.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.