MMsINC Database Search


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MMsINC code: MMs01744159

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(C(=O)C1Cc2c(cc(nc2C)C)CC1)C

InChI:

InChI=1/C13H17NO2/c1-8-6-10-4-5-11(13(15)16-3)7-12(10)9(2)14-8/h6,11H,4-5,7H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.241 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -1.65229	SlogP: 1.97628	Reactive groups: 0

Topological Properties
Globularity: 0.0386474	Sterimol/B1: 2.83069	Sterimol/B2: 3.07261	Sterimol/B3: 3.62042
Sterimol/B4: 5.52907	Sterimol/L: 14.5116

Surface and Volume Properties
Accessible surface: 452.091	Positive charged surface: 334.674	Negative charged surface: 117.417	Volume: 223.75
Hydrophobic surface: 407.756	Hydrophilic surface: 44.335

Pharmacophoric Properties
Hydrogen bond donors: 0	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.