MMsINC Database Search


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MMsINC code: MMs02921738

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

o1c(ccc1C)C(=O)NC1CCCCC1C

InChI:

InChI=1/C13H19NO2/c1-9-5-3-4-6-11(9)14-13(15)12-8-7-10(2)16-12/h7-9,11H,3-6H2,1-2H3,(H,14,15)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0691 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.26888	SlogP: 2.89652	Reactive groups: 0

Topological Properties
Globularity: 0.0862959	Sterimol/B1: 2.46456	Sterimol/B2: 3.51527	Sterimol/B3: 4.5139
Sterimol/B4: 4.79301	Sterimol/L: 14.3642

Surface and Volume Properties
Accessible surface: 464.852	Positive charged surface: 313.638	Negative charged surface: 151.215	Volume: 229.875
Hydrophobic surface: 401.163	Hydrophilic surface: 63.689

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.