MMsINC Database Search


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MMsINC code: MMs00533205

Type: Neutral
Formula: C₁₃H₂₃NO₃

SMILES:

OC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C

InChI:

InChI=1/C13H23NO3/c1-8(2)11(13(16)17)14-12(15)10-6-4-9(3)5-7-10/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5722 kcal/mol

Physical Properties
Molecular Weight: 241.331 g/mol	logS: -2.85944	SlogP: 2.0381	Reactive groups: 0

Topological Properties
Globularity: 0.0937031	Sterimol/B1: 3.06818	Sterimol/B2: 4.0653	Sterimol/B3: 4.43222
Sterimol/B4: 4.47826	Sterimol/L: 14.0735

Surface and Volume Properties
Accessible surface: 470.146	Positive charged surface: 344.379	Negative charged surface: 125.767	Volume: 247.125
Hydrophobic surface: 305.684	Hydrophilic surface: 164.462

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00533206
CHEMBLOCK-ZINC02601570