MMsINC Database Search


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MMsINC code: MMs00013704

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)CC(NCc1ccccc1)C

InChI:

InChI=1/C11H15NO2/c1-9(7-11(13)14)12-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2037 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.33035	SlogP: 1.9058	Reactive groups: 0

Topological Properties
Globularity: 0.0815146	Sterimol/B1: 2.06838	Sterimol/B2: 3.13834	Sterimol/B3: 3.20588
Sterimol/B4: 6.9211	Sterimol/L: 12.2406

Surface and Volume Properties
Accessible surface: 421.872	Positive charged surface: 267.925	Negative charged surface: 153.947	Volume: 201.5
Hydrophobic surface: 298.081	Hydrophilic surface: 123.791

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.