MMsINC Database Search


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MMsINC code: MMs02617338

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC(=O)C1CNCC1c1ccccc1

InChI:

InChI=1/C11H13NO2/c13-11(14)10-7-12-6-9(10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4416 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -0.96257	SlogP: 1.0742	Reactive groups: 0

Topological Properties
Globularity: 0.204353	Sterimol/B1: 3.03746	Sterimol/B2: 3.83499	Sterimol/B3: 3.96733
Sterimol/B4: 4.46507	Sterimol/L: 11.1527

Surface and Volume Properties
Accessible surface: 391.927	Positive charged surface: 256.892	Negative charged surface: 135.036	Volume: 188
Hydrophobic surface: 271.431	Hydrophilic surface: 120.496

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.