MMsINC Database Search


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MMsINC code: MMs02359764

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1cc(ccc1)C(=O)CNC(C)C

InChI:

InChI=1/C11H15NO2/c1-8(2)12-7-11(14)9-4-3-5-10(13)6-9/h3-6,8,12-13H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0333 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.7492	SlogP: 1.5729	Reactive groups: 0

Topological Properties
Globularity: 0.0512161	Sterimol/B1: 2.15899	Sterimol/B2: 3.43549	Sterimol/B3: 4.40193
Sterimol/B4: 4.49179	Sterimol/L: 13.7453

Surface and Volume Properties
Accessible surface: 427.616	Positive charged surface: 270.734	Negative charged surface: 156.881	Volume: 199.75
Hydrophobic surface: 284.974	Hydrophilic surface: 142.642

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

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

MMs02359765
NCID-ZINC01742371