MMsINC Database Search


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MMsINC code: MMs00004346

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

OC(=O)C(N)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1885 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.98499	SlogP: 1.79417	Reactive groups: 0

Topological Properties
Globularity: 0.0508718	Sterimol/B1: 2.98624	Sterimol/B2: 3.29667	Sterimol/B3: 4.10369
Sterimol/B4: 4.3559	Sterimol/L: 13.677

Surface and Volume Properties
Accessible surface: 433.049	Positive charged surface: 243.61	Negative charged surface: 178.368	Volume: 211.875
Hydrophobic surface: 295.505	Hydrophilic surface: 137.544

Pharmacophoric Properties
Hydrogen bond donors: 3	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.