MMsINC Database Search


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MMsINC code: MMs02258104

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

Oc1ccccc1C(=O)NCC=C

InChI:

InChI=1/C10H11NO2/c1-2-7-11-10(13)8-5-3-4-6-9(8)12/h2-6,12H,1,7H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8526 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.66529	SlogP: 1.308	Reactive groups: 0

Topological Properties
Globularity: 0.0277822	Sterimol/B1: 2.20548	Sterimol/B2: 3.28998	Sterimol/B3: 3.89531
Sterimol/B4: 4.55124	Sterimol/L: 13.0051

Surface and Volume Properties
Accessible surface: 393.997	Positive charged surface: 231.405	Negative charged surface: 162.592	Volume: 176.5
Hydrophobic surface: 251.322	Hydrophilic surface: 142.675

Pharmacophoric Properties
Hydrogen bond donors: 2	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.