MMsINC Database Search


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MMsINC code: MMs02192378

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1ccccc1NC(=O)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2271 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.46684	SlogP: 2.95292	Reactive groups: 0

Topological Properties
Globularity: 0.0270508	Sterimol/B1: 2.03063	Sterimol/B2: 2.33469	Sterimol/B3: 3.08247
Sterimol/B4: 6.57921	Sterimol/L: 14.0734

Surface and Volume Properties
Accessible surface: 444.258	Positive charged surface: 259.364	Negative charged surface: 184.894	Volume: 225.125
Hydrophobic surface: 377.705	Hydrophilic surface: 66.553

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.