MMsINC Database Search


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MMsINC code: MMs03407737

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O=C1c2c(n(C)c(C(OCC)=O)c2C)CCC1C(OCC)=O

InChI:

InChI=1/C16H21NO5/c1-5-21-15(19)10-7-8-11-12(14(10)18)9(3)13(17(11)4)16(20)22-6-2/h10H,5-8H2,1-4H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6434 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.07977	SlogP: 2.17759	Reactive groups: 0

Topological Properties
Globularity: 0.0235207	Sterimol/B1: 2.94367	Sterimol/B2: 3.05827	Sterimol/B3: 4.58265
Sterimol/B4: 4.63307	Sterimol/L: 18.5346

Surface and Volume Properties
Accessible surface: 570.855	Positive charged surface: 418.569	Negative charged surface: 152.286	Volume: 293.625
Hydrophobic surface: 424.15	Hydrophilic surface: 146.705

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.