MMsINC Database Search


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MMsINC code: MMs00124095

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)c1ccc(N)cc1

InChI:

InChI=1/C14H13NO2/c1-17-13-8-4-11(5-9-13)14(16)10-2-6-12(15)7-3-10/h2-9H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4446 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.22895	SlogP: 2.5084	Reactive groups: 0

Topological Properties
Globularity: 0.0236727	Sterimol/B1: 2.53338	Sterimol/B2: 3.15532	Sterimol/B3: 3.2078
Sterimol/B4: 5.11201	Sterimol/L: 15.3467

Surface and Volume Properties
Accessible surface: 448.386	Positive charged surface: 285.028	Negative charged surface: 163.358	Volume: 223.875
Hydrophobic surface: 341.167	Hydrophilic surface: 107.219

Pharmacophoric Properties
Hydrogen bond donors: 1	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.