MMsINC Database Search


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MMsINC code: MMs02864494

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(CCNC(=O)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4736 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.85745	SlogP: 1.1873	Reactive groups: 0

Topological Properties
Globularity: 0.028742	Sterimol/B1: 2.38084	Sterimol/B2: 3.35389	Sterimol/B3: 3.38735
Sterimol/B4: 4.71304	Sterimol/L: 14.7522

Surface and Volume Properties
Accessible surface: 432.421	Positive charged surface: 272.173	Negative charged surface: 160.248	Volume: 201.375
Hydrophobic surface: 323.134	Hydrophilic surface: 109.287

Pharmacophoric Properties
Hydrogen bond donors: 2	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.