MMsINC Database Search


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MMsINC code: MMs01744010

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

OC(CC(=O)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C13H13NO2/c1-9(15)8-13(16)12-7-6-10-4-2-3-5-11(10)14-12/h2-7,13,16H,8H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3028 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.11799	SlogP: 2.3428	Reactive groups: 1

Topological Properties
Globularity: 0.0621802	Sterimol/B1: 2.55683	Sterimol/B2: 3.32475	Sterimol/B3: 4.58252
Sterimol/B4: 5.26899	Sterimol/L: 14.3592

Surface and Volume Properties
Accessible surface: 436.708	Positive charged surface: 256.328	Negative charged surface: 175.02	Volume: 214.875
Hydrophobic surface: 353.777	Hydrophilic surface: 82.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.