MMsINC Database Search


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MMsINC code: MMs00051681

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(Cc1ccccc1)C(=O)NCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.46701 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.10406	SlogP: 2.3652	Reactive groups: 0

Topological Properties
Globularity: 0.0699137	Sterimol/B1: 2.57457	Sterimol/B2: 3.12684	Sterimol/B3: 4.19167
Sterimol/B4: 4.36625	Sterimol/L: 15.0565

Surface and Volume Properties
Accessible surface: 444.147	Positive charged surface: 268.934	Negative charged surface: 175.213	Volume: 198.75
Hydrophobic surface: 310.998	Hydrophilic surface: 133.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.