MMsINC Database Search


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MMsINC code: MMs00000873

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

OC(=O)C(N)c1c2c(ccc1)cccc2

InChI:

InChI=1/C12H11NO2/c13-11(12(14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H,13H2,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6513 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.92352	SlogP: 2.0197	Reactive groups: 0

Topological Properties
Globularity: 0.107441	Sterimol/B1: 2.97439	Sterimol/B2: 3.3808	Sterimol/B3: 3.52045
Sterimol/B4: 6.2586	Sterimol/L: 10.7293

Surface and Volume Properties
Accessible surface: 393.594	Positive charged surface: 213.493	Negative charged surface: 170.163	Volume: 193
Hydrophobic surface: 257.66	Hydrophilic surface: 135.934

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00000874
ACDBLOCKS-ZINC02582468