MMsINC Database Search


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MMsINC code: MMs02158169

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(C\C=C\C)c1ccccc1C(=O)N

InChI:

InChI=1/C11H13NO2/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h2-7H,8H2,1H3,(H2,12,13)/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0908 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.51401	SlogP: 1.7404	Reactive groups: 0

Topological Properties
Globularity: 0.0224955	Sterimol/B1: 2.26152	Sterimol/B2: 2.86806	Sterimol/B3: 4.47542
Sterimol/B4: 5.3711	Sterimol/L: 13.1727

Surface and Volume Properties
Accessible surface: 417.528	Positive charged surface: 265.802	Negative charged surface: 151.726	Volume: 195.375
Hydrophobic surface: 285.141	Hydrophilic surface: 132.387

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.