MMsINC Database Search


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MMsINC code: MMs02987664

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

O(C)c1ccc(cc1)-c1c(C(OC(C)(C)C)=O)c([nH]c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1175 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -4.295	SlogP: 4.26244	Reactive groups: 0

Topological Properties
Globularity: 0.117708	Sterimol/B1: 2.51405	Sterimol/B2: 2.85336	Sterimol/B3: 4.18069
Sterimol/B4: 9.4082	Sterimol/L: 13.2969

Surface and Volume Properties
Accessible surface: 557.782	Positive charged surface: 380.846	Negative charged surface: 176.936	Volume: 310.5
Hydrophobic surface: 445	Hydrophilic surface: 112.782

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.