MMsINC Database Search


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MMsINC code: MMs00574828

Type: Neutral
Formula: C₁₅H₂₃NO₃

SMILES:

o1c(CC(C)C)c(C(O)=O)c(CN2CCCC2)c1C

InChI:

InChI=1/C15H23NO3/c1-10(2)8-13-14(15(17)18)12(11(3)19-13)9-16-6-4-5-7-16/h10H,4-9H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3792 kcal/mol

Physical Properties
Molecular Weight: 265.353 g/mol	logS: -3.23575	SlogP: 3.34689	Reactive groups: 0

Topological Properties
Globularity: 0.16744	Sterimol/B1: 2.20408	Sterimol/B2: 3.84376	Sterimol/B3: 4.68121
Sterimol/B4: 7.11721	Sterimol/L: 14.0447

Surface and Volume Properties
Accessible surface: 510.997	Positive charged surface: 374.116	Negative charged surface: 136.881	Volume: 270.875
Hydrophobic surface: 391.336	Hydrophilic surface: 119.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.