MMsINC Database Search


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MMsINC code: MMs03360108

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

Oc1cc(C)c(C(C(C)C)C(N)C(O)=O)c(c1)C

InChI:

InChI=1/C14H21NO3/c1-7(2)11(13(15)14(17)18)12-8(3)5-10(16)6-9(12)4/h5-7,11,13,16H,15H2,1-4H3,(H,17,18)/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.242 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.92521	SlogP: 2.16054	Reactive groups: 0

Topological Properties
Globularity: 0.315136	Sterimol/B1: 2.1695	Sterimol/B2: 2.7127	Sterimol/B3: 5.27316
Sterimol/B4: 6.57869	Sterimol/L: 12.4619

Surface and Volume Properties
Accessible surface: 447.61	Positive charged surface: 272.783	Negative charged surface: 174.827	Volume: 249.625
Hydrophobic surface: 248.334	Hydrophilic surface: 199.276

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.