MMsINC Database Search


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MMsINC code: MMs00089494

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O1c2c(cc(N)c(c2)C)C(=CC1=O)C

InChI:

InChI=1/C11H11NO2/c1-6-4-11(13)14-10-3-7(2)9(12)5-8(6)10/h3-5H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2967 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.98275	SlogP: 1.89952	Reactive groups: 0

Topological Properties
Globularity: 0.0186202	Sterimol/B1: 2.10263	Sterimol/B2: 2.51227	Sterimol/B3: 4.01842
Sterimol/B4: 4.87544	Sterimol/L: 11.0461

Surface and Volume Properties
Accessible surface: 380.989	Positive charged surface: 224.782	Negative charged surface: 156.208	Volume: 181.875
Hydrophobic surface: 261.989	Hydrophilic surface: 119

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