MMsINC Database Search


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MMsINC code: MMs00013509

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)CC(N)CCc1ccccc1

InChI:

InChI=1/C11H15NO2/c12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2391 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.1908	SlogP: 1.42117	Reactive groups: 0

Topological Properties
Globularity: 0.0737322	Sterimol/B1: 2.57296	Sterimol/B2: 3.50504	Sterimol/B3: 3.77809
Sterimol/B4: 3.80194	Sterimol/L: 14.5194

Surface and Volume Properties
Accessible surface: 421.564	Positive charged surface: 263.976	Negative charged surface: 157.588	Volume: 198.875
Hydrophobic surface: 283.23	Hydrophilic surface: 138.334

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.