MMsINC Database Search


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MMsINC code: MMs00020506

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

O=Cc1c2c(n(c1)C(=O)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0309 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -1.96957	SlogP: 2.1139	Reactive groups: 1

Topological Properties
Globularity: 0.0121211	Sterimol/B1: 2.10725	Sterimol/B2: 2.51305	Sterimol/B3: 3.68516
Sterimol/B4: 6.2846	Sterimol/L: 11.2536

Surface and Volume Properties
Accessible surface: 376.642	Positive charged surface: 191.57	Negative charged surface: 179.507	Volume: 180.375
Hydrophobic surface: 262.711	Hydrophilic surface: 113.931

Pharmacophoric Properties
Hydrogen bond donors: 0	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.