MMsINC Database Search


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MMsINC code: MMs03273988

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

o1cccc1CNC(=O)C(CC)CC

InChI:

InChI=1/C11H17NO2/c1-3-9(4-2)11(13)12-8-10-6-5-7-14-10/h5-7,9H,3-4,8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4817 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -2.72392	SlogP: 2.5984	Reactive groups: 0

Topological Properties
Globularity: 0.0916417	Sterimol/B1: 2.22303	Sterimol/B2: 2.53658	Sterimol/B3: 4.18012
Sterimol/B4: 5.6101	Sterimol/L: 13.634

Surface and Volume Properties
Accessible surface: 437.22	Positive charged surface: 272.783	Negative charged surface: 164.437	Volume: 205.125
Hydrophobic surface: 341.491	Hydrophilic surface: 95.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.