MMsINC Database Search


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MMsINC code: MMs02255527

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC(=O)C1NC(CC1)c1ccccc1

InChI:

InChI=1/C11H13NO2/c13-11(14)10-7-6-9(12-10)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)=43.3112 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.6736	SlogP: 1.6598	Reactive groups: 0

Topological Properties
Globularity: 0.100249	Sterimol/B1: 3.18487	Sterimol/B2: 3.26426	Sterimol/B3: 3.27769
Sterimol/B4: 4.53951	Sterimol/L: 12.8888

Surface and Volume Properties
Accessible surface: 398.823	Positive charged surface: 248.516	Negative charged surface: 150.308	Volume: 189.375
Hydrophobic surface: 286.83	Hydrophilic surface: 111.993

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.