MMsINC Database Search


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MMsINC code: MMs00712522

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5259 kcal/mol

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

Topological Properties
Globularity: 0.0320037	Sterimol/B1: 2.82691	Sterimol/B2: 2.87974	Sterimol/B3: 2.89226
Sterimol/B4: 5.27527	Sterimol/L: 16.8466

Surface and Volume Properties
Accessible surface: 502.076	Positive charged surface: 340.87	Negative charged surface: 161.206	Volume: 252.75
Hydrophobic surface: 347.501	Hydrophilic surface: 154.575

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.