MMsINC Database Search


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MMsINC code: MMs00252872

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

o1cccc1C(OC(C(C)C)C(=O)NCc1ccc(OC)cc1)=O

InChI:

InChI=1/C18H21NO5/c1-12(2)16(24-18(21)15-5-4-10-23-15)17(20)19-11-13-6-8-14(22-3)9-7-13/h4-10,12,16H,11H2,1-3H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5046 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -4.23978	SlogP: 3.0524	Reactive groups: 0

Topological Properties
Globularity: 0.0610832	Sterimol/B1: 2.28042	Sterimol/B2: 2.807	Sterimol/B3: 4.95748
Sterimol/B4: 6.20833	Sterimol/L: 20.0295

Surface and Volume Properties
Accessible surface: 615.216	Positive charged surface: 381.222	Negative charged surface: 233.993	Volume: 321.25
Hydrophobic surface: 490.451	Hydrophilic surface: 124.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.