MMsINC Database Search


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MMsINC code: MMs02688944

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NC1CC1

InChI:

InChI=1/C11H13NO2/c1-14-10-4-2-3-8(7-10)11(13)12-9-5-6-9/h2-4,7,9H,5-6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6198 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.13377	SlogP: 1.5874	Reactive groups: 0

Topological Properties
Globularity: 0.0270866	Sterimol/B1: 2.7413	Sterimol/B2: 2.91941	Sterimol/B3: 3.17827
Sterimol/B4: 4.88612	Sterimol/L: 14.2278

Surface and Volume Properties
Accessible surface: 420.047	Positive charged surface: 275.793	Negative charged surface: 144.254	Volume: 195
Hydrophobic surface: 324.618	Hydrophilic surface: 95.429

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.