MMsINC Database Search


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MMsINC code: MMs02630543

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

OC(c1ccc(cc1)C(=O)N)c1ccccc1

InChI:

InChI=1/C14H13NO2/c15-14(17)12-8-6-11(7-9-12)13(16)10-4-2-1-3-5-10/h1-9,13,16H,(H2,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6227 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.17592	SlogP: 1.9627	Reactive groups: 0

Topological Properties
Globularity: 0.145046	Sterimol/B1: 2.2472	Sterimol/B2: 3.53776	Sterimol/B3: 4.41592
Sterimol/B4: 5.81818	Sterimol/L: 13.2413

Surface and Volume Properties
Accessible surface: 441.509	Positive charged surface: 233.667	Negative charged surface: 207.842	Volume: 223.5
Hydrophobic surface: 296.634	Hydrophilic surface: 144.875

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.