MMsINC Database Search


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MMsINC code: MMs01345711

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O=C1c2cc(ccc2NC1=O)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6054 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -3.54508	SlogP: 1.9448	Reactive groups: 0

Topological Properties
Globularity: 0.10338	Sterimol/B1: 2.37454	Sterimol/B2: 4.23597	Sterimol/B3: 4.26924
Sterimol/B4: 4.87399	Sterimol/L: 12.2881

Surface and Volume Properties
Accessible surface: 385.268	Positive charged surface: 226.111	Negative charged surface: 159.157	Volume: 183
Hydrophobic surface: 209.243	Hydrophilic surface: 176.025

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.