MMsINC Database Search


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MMsINC code: MMs02758582

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1CCC(O)C12COc1c(cccc1)C2Nc1ccccc1

InChI:

InChI=1/C18H19NO3/c20-16-10-11-22-18(16)12-21-15-9-5-4-8-14(15)17(18)19-13-6-2-1-3-7-13/h1-9,16-17,19-20H,10-12H2/t16-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.012 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.43917	SlogP: 2.8477	Reactive groups: 0

Topological Properties
Globularity: 0.20724	Sterimol/B1: 3.36611	Sterimol/B2: 3.58482	Sterimol/B3: 5.03518
Sterimol/B4: 7.17637	Sterimol/L: 13.3299

Surface and Volume Properties
Accessible surface: 506.636	Positive charged surface: 328.05	Negative charged surface: 178.586	Volume: 285.75
Hydrophobic surface: 445.039	Hydrophilic surface: 61.597

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.