MMsINC Database Search


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MMsINC code: MMs00090681

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

O(CC)c1ccc(cc1)Cc1c(C)c([nH]c1C)C(OCC)=O

InChI:

InChI=1/C18H23NO3/c1-5-21-15-9-7-14(8-10-15)11-16-12(3)17(19-13(16)4)18(20)22-6-2/h7-10,19H,5-6,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8093 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -3.34434	SlogP: 3.79771	Reactive groups: 0

Topological Properties
Globularity: 0.115302	Sterimol/B1: 2.39965	Sterimol/B2: 2.77506	Sterimol/B3: 5.87898
Sterimol/B4: 7.57761	Sterimol/L: 17.8064

Surface and Volume Properties
Accessible surface: 594.719	Positive charged surface: 406.216	Negative charged surface: 188.503	Volume: 312
Hydrophobic surface: 473.463	Hydrophilic surface: 121.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.