MMsINC Database Search


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MMsINC code: MMs03216469

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1ccc(cc1)-c1ccccc1NC(=O)C

InChI:

InChI=1/C14H13NO2/c1-10(16)15-14-5-3-2-4-13(14)11-6-8-12(17)9-7-11/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)=67.3325 kcal/mol

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

Topological Properties
Globularity: 0.0690815	Sterimol/B1: 2.01192	Sterimol/B2: 2.56431	Sterimol/B3: 3.26801
Sterimol/B4: 8.95766	Sterimol/L: 12.0887

Surface and Volume Properties
Accessible surface: 442.466	Positive charged surface: 254.307	Negative charged surface: 185.255	Volume: 224.75
Hydrophobic surface: 351.942	Hydrophilic surface: 90.524

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.