MMsINC Database Search


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MMsINC code: MMs00458673

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

OC=1c2c(N(C)C(=O)C=1CC=C)cccc2

InChI:

InChI=1/C13H13NO2/c1-3-6-10-12(15)9-7-4-5-8-11(9)14(2)13(10)16/h3-5,7-8,15H,1,6H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.377 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.79792	SlogP: 2.5082	Reactive groups: 0

Topological Properties
Globularity: 0.0595751	Sterimol/B1: 2.05123	Sterimol/B2: 2.76779	Sterimol/B3: 3.27845
Sterimol/B4: 7.33595	Sterimol/L: 12.8113

Surface and Volume Properties
Accessible surface: 415.255	Positive charged surface: 267.852	Negative charged surface: 147.402	Volume: 212.875
Hydrophobic surface: 310.458	Hydrophilic surface: 104.797

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.