MMsINC Database Search


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MMsINC code: MMs01483347

Type: Neutral
Formula: C₁₈H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OC(C(=O)NC1CCCC1)C)=O

InChI:

InChI=1/C18H25NO6/c1-11(17(20)19-13-7-5-6-8-13)25-18(21)12-9-14(22-2)16(24-4)15(10-12)23-3/h9-11,13H,5-8H2,1-4H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1735 kcal/mol

Physical Properties
Molecular Weight: 351.399 g/mol	logS: -3.37345	SlogP: 2.3165	Reactive groups: 0

Topological Properties
Globularity: 0.0418018	Sterimol/B1: 1.98599	Sterimol/B2: 3.89442	Sterimol/B3: 5.72479
Sterimol/B4: 7.24084	Sterimol/L: 18.5936

Surface and Volume Properties
Accessible surface: 646.395	Positive charged surface: 505.133	Negative charged surface: 141.263	Volume: 338.125
Hydrophobic surface: 538.197	Hydrophilic surface: 108.198

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.