MMsINC Database Search


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MMsINC code: MMs02181369

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O=C1CC2N(CC1)C(=O)c1c(C2)cccc1

InChI:

InChI=1/C13H13NO2/c15-11-5-6-14-10(8-11)7-9-3-1-2-4-12(9)13(14)16/h1-4,10H,5-8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7899 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -1.85292	SlogP: 1.41637	Reactive groups: 0

Topological Properties
Globularity: 0.0684935	Sterimol/B1: 2.82376	Sterimol/B2: 3.24205	Sterimol/B3: 3.55601
Sterimol/B4: 4.69532	Sterimol/L: 12.3969

Surface and Volume Properties
Accessible surface: 406.089	Positive charged surface: 252.01	Negative charged surface: 154.079	Volume: 204.75
Hydrophobic surface: 326.858	Hydrophilic surface: 79.231

Pharmacophoric Properties
Hydrogen bond donors: 0	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.