MMsINC Database Search


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MMsINC code: MMs00909477

Type: Neutral
Formula: C₁₈H₂₃NO₅

SMILES:

O1C(C(CC1=O)C(=O)NC1CCCC1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H23NO5/c1-22-14-8-7-11(9-15(14)23-2)17-13(10-16(20)24-17)18(21)19-12-5-3-4-6-12/h7-9,12-13,17H,3-6,10H2,1-2H3,(H,19,21)/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9973 kcal/mol

Physical Properties
Molecular Weight: 333.384 g/mol	logS: -2.7831	SlogP: 2.4623	Reactive groups: 0

Topological Properties
Globularity: 0.077083	Sterimol/B1: 2.29022	Sterimol/B2: 5.12903	Sterimol/B3: 5.60062
Sterimol/B4: 6.37125	Sterimol/L: 17.106

Surface and Volume Properties
Accessible surface: 599.164	Positive charged surface: 436.348	Negative charged surface: 162.816	Volume: 318.125
Hydrophobic surface: 484.946	Hydrophilic surface: 114.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.