MMsINC Database Search


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MMsINC code: MMs01492954

Type: Neutral
Formula: C₁₇H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OCC(=O)NC(C(C)C)C)=O

InChI:

InChI=1/C17H25NO6/c1-10(2)11(3)18-15(19)9-24-17(20)12-7-13(21-4)16(23-6)14(8-12)22-5/h7-8,10-11H,9H2,1-6H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.334 kcal/mol

Physical Properties
Molecular Weight: 339.388 g/mol	logS: -3.14828	SlogP: 2.0299	Reactive groups: 0

Topological Properties
Globularity: 0.0258735	Sterimol/B1: 2.44492	Sterimol/B2: 4.12435	Sterimol/B3: 5.18152
Sterimol/B4: 5.82667	Sterimol/L: 18.8206

Surface and Volume Properties
Accessible surface: 635.362	Positive charged surface: 494.102	Negative charged surface: 141.259	Volume: 328.875
Hydrophobic surface: 482.92	Hydrophilic surface: 152.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.