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MMsINC code: MMs00930416

Type: Neutral
Formula: C₂₀H₃₀N₂O₄

SMILES:

OC(CNC(CO)(CO)CO)Cn1c2CCCCc2c2cc(ccc12)C

InChI:

InChI=1/C20H30N2O4/c1-14-6-7-19-17(8-14)16-4-2-3-5-18(16)22(19)10-15(26)9-21-20(11-23,12-24)13-25/h6-8,15,21,23-26H,2-5,9-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4641 kcal/mol

Physical Properties
Molecular Weight: 362.47 g/mol	logS: -2.0883	SlogP: 0.76106	Reactive groups: 0

Topological Properties
Globularity: 0.0547972	Sterimol/B1: 2.45154	Sterimol/B2: 3.06202	Sterimol/B3: 3.77207
Sterimol/B4: 9.6404	Sterimol/L: 16.5995

Surface and Volume Properties
Accessible surface: 639.278	Positive charged surface: 488.43	Negative charged surface: 145.219	Volume: 362.25
Hydrophobic surface: 471.034	Hydrophilic surface: 168.244

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00930417
CHEMDIV-ZINC04169084