MMsINC Database Search


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MMsINC code: MMs00382925

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

O=C1C(C(=O)C)C(N(CCCCCC)C1=O)c1ccccc1

InChI:

InChI=1/C18H23NO3/c1-3-4-5-9-12-19-16(14-10-7-6-8-11-14)15(13(2)20)17(21)18(19)22/h6-8,10-11,15-16H,3-5,9,12H2,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0566 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -4.07504	SlogP: 3.02	Reactive groups: 0

Topological Properties
Globularity: 0.0849547	Sterimol/B1: 3.35897	Sterimol/B2: 3.71091	Sterimol/B3: 5.14876
Sterimol/B4: 5.67333	Sterimol/L: 16.6007

Surface and Volume Properties
Accessible surface: 561.927	Positive charged surface: 350.827	Negative charged surface: 211.1	Volume: 306
Hydrophobic surface: 431.157	Hydrophilic surface: 130.77

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

MMs00382929 ASINEX-ZINC04853380	MMs00382928 ASINEX-ZINC04853380	MMs00382926 ASINEX-ZINC04853380
MMs00382927 ASINEX-ZINC04853380