MMsINC Database Search


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MMsINC code: MMs03216261

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1ccc(NC(=O)C)cc1-c1ccccc1

InChI:

InChI=1/C14H13NO2/c1-10(16)15-12-7-8-14(17)13(9-12)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5614 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.65876	SlogP: 3.0176	Reactive groups: 0

Topological Properties
Globularity: 0.0686091	Sterimol/B1: 2.4015	Sterimol/B2: 2.88255	Sterimol/B3: 3.48059
Sterimol/B4: 7.16038	Sterimol/L: 13.4028

Surface and Volume Properties
Accessible surface: 453.087	Positive charged surface: 266.918	Negative charged surface: 182.282	Volume: 225.125
Hydrophobic surface: 361.032	Hydrophilic surface: 92.055

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.