MMsINC Database Search


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MMsINC code: MMs02668553

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1cc(ccc1NC(=O)c1ccccc1C)C

InChI:

InChI=1/C15H15NO2/c1-10-7-8-13(14(17)9-10)16-15(18)12-6-4-3-5-11(12)2/h3-9,17H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7494 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.94076	SlogP: 3.26134	Reactive groups: 0

Topological Properties
Globularity: 0.0258806	Sterimol/B1: 2.46594	Sterimol/B2: 3.21563	Sterimol/B3: 3.86094
Sterimol/B4: 4.98579	Sterimol/L: 15.1153

Surface and Volume Properties
Accessible surface: 474.767	Positive charged surface: 284.891	Negative charged surface: 189.876	Volume: 240.625
Hydrophobic surface: 405.698	Hydrophilic surface: 69.069

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.