MMsINC Database Search


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MMsINC code: MMs01975108

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

o1cccc1C(=O)NC1CCCCC1C

InChI:

InChI=1/C12H17NO2/c1-9-5-2-3-6-10(9)13-12(14)11-7-4-8-15-11/h4,7-10H,2-3,5-6H2,1H3,(H,13,14)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2978 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.95549	SlogP: 2.5881	Reactive groups: 0

Topological Properties
Globularity: 0.0837505	Sterimol/B1: 2.32683	Sterimol/B2: 2.64225	Sterimol/B3: 3.64721
Sterimol/B4: 6.38692	Sterimol/L: 13.8677

Surface and Volume Properties
Accessible surface: 433.406	Positive charged surface: 279.755	Negative charged surface: 153.651	Volume: 214
Hydrophobic surface: 368.171	Hydrophilic surface: 65.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.