MMsINC Database Search


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MMsINC code: MMs00585188

Type: Neutral
Formula: C₁₃H₂₁NO₄

SMILES:

OC(C(O)CNc1cc(C)c(cc1)C)C(O)CO

InChI:

InChI=1/C13H21NO4/c1-8-3-4-10(5-9(8)2)14-6-11(16)13(18)12(17)7-15/h3-5,11-18H,6-7H2,1-2H3/t11-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.34 kcal/mol

Physical Properties
Molecular Weight: 255.314 g/mol	logS: -1.31902	SlogP: -0.20966	Reactive groups: 0

Topological Properties
Globularity: 0.0341761	Sterimol/B1: 2.88854	Sterimol/B2: 3.08628	Sterimol/B3: 3.44757
Sterimol/B4: 5.27615	Sterimol/L: 16.8763

Surface and Volume Properties
Accessible surface: 504.877	Positive charged surface: 339.866	Negative charged surface: 165.012	Volume: 252.375
Hydrophobic surface: 333.937	Hydrophilic surface: 170.94

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.