MMsINC Database Search


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MMsINC code: MMs02878639

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O(CC=C)c1ccccc1C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2586 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -2.18361	SlogP: 1.3503	Reactive groups: 0

Topological Properties
Globularity: 0.0250193	Sterimol/B1: 2.1453	Sterimol/B2: 3.0345	Sterimol/B3: 4.36461
Sterimol/B4: 5.36115	Sterimol/L: 11.7755

Surface and Volume Properties
Accessible surface: 384.875	Positive charged surface: 229.802	Negative charged surface: 155.074	Volume: 178
Hydrophobic surface: 225.816	Hydrophilic surface: 159.059

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.