MMsINC Database Search


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MMsINC code: MMs00021835

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(CC=C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C11H13NO2/c1-3-8-14-11-6-4-10(5-7-11)12-9(2)13/h3-7H,1,8H2,2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5648 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.14094	SlogP: 2.2098	Reactive groups: 0

Topological Properties
Globularity: 0.0189553	Sterimol/B1: 2.55337	Sterimol/B2: 2.62977	Sterimol/B3: 3.53875
Sterimol/B4: 4.15065	Sterimol/L: 15.624

Surface and Volume Properties
Accessible surface: 426.622	Positive charged surface: 256.422	Negative charged surface: 170.2	Volume: 195.25
Hydrophobic surface: 307.466	Hydrophilic surface: 119.156

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.