MMsINC Database Search


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MMsINC code: MMs02310596

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

Oc1c(NC(OC(C)C)=O)c(ccc1C(C)C)C

InChI:

InChI=1/C14H21NO3/c1-8(2)11-7-6-10(5)12(13(11)16)15-14(17)18-9(3)4/h6-9,16H,1-5H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2661 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -3.30764	SlogP: 3.78092	Reactive groups: 0

Topological Properties
Globularity: 0.0740853	Sterimol/B1: 2.43813	Sterimol/B2: 3.43688	Sterimol/B3: 3.45077
Sterimol/B4: 7.13177	Sterimol/L: 14.7363

Surface and Volume Properties
Accessible surface: 513.496	Positive charged surface: 349.314	Negative charged surface: 164.182	Volume: 259.75
Hydrophobic surface: 352.908	Hydrophilic surface: 160.588

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