MMsINC Database Search


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MMsINC code: MMs03357000

Type: Neutral
Formula: C₁₇H₂₃NO₆

SMILES:

Oc1cc(C)c(cc1)CC(NC(=O)C)(C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C17H23NO6/c1-5-23-15(21)17(18-12(4)19,16(22)24-6-2)10-13-7-8-14(20)9-11(13)3/h7-9,20H,5-6,10H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.275 kcal/mol

Physical Properties
Molecular Weight: 337.372 g/mol	logS: -3.18257	SlogP: 1.24419	Reactive groups: 0

Topological Properties
Globularity: 0.254489	Sterimol/B1: 3.18813	Sterimol/B2: 4.19562	Sterimol/B3: 5.1587
Sterimol/B4: 8.05238	Sterimol/L: 14.8594

Surface and Volume Properties
Accessible surface: 606.834	Positive charged surface: 395.004	Negative charged surface: 211.831	Volume: 321.125
Hydrophobic surface: 437.123	Hydrophilic surface: 169.711

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.