MMsINC Database Search


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MMsINC code: MMs00082377

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

o1cccc1CNC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C14H13NO2/c16-14(15-11-13-7-4-10-17-13)9-8-12-5-2-1-3-6-12/h1-10H,11H2,(H,15,16)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0624 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.5563	SlogP: 2.8756	Reactive groups: 0

Topological Properties
Globularity: 0.024169	Sterimol/B1: 3.05511	Sterimol/B2: 3.2441	Sterimol/B3: 3.43595
Sterimol/B4: 5.22474	Sterimol/L: 15.9473

Surface and Volume Properties
Accessible surface: 486.791	Positive charged surface: 247.15	Negative charged surface: 239.641	Volume: 231.125
Hydrophobic surface: 416.717	Hydrophilic surface: 70.074

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.