MMsINC Database Search


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MMsINC code: MMs02297602

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O=C1C(CN(C(OCc2ccccc2)=O)C1C(OCC)=O)CC=C

InChI:

InChI=1/C18H21NO5/c1-3-8-14-11-19(15(16(14)20)17(21)23-4-2)18(22)24-12-13-9-6-5-7-10-13/h3,5-7,9-10,14-15H,1,4,8,11-12H2,2H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0796 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.47894	SlogP: 2.5983	Reactive groups: 0

Topological Properties
Globularity: 0.068311	Sterimol/B1: 2.3698	Sterimol/B2: 3.74205	Sterimol/B3: 3.85493
Sterimol/B4: 9.73869	Sterimol/L: 16.5509

Surface and Volume Properties
Accessible surface: 629.486	Positive charged surface: 408.84	Negative charged surface: 220.646	Volume: 320.75
Hydrophobic surface: 481.069	Hydrophilic surface: 148.417

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.