MMsINC Database Search


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MMsINC code: MMs01451176

Type: Neutral
Formula: C₁₈H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OCC(=O)N1CCCCC1C)=O

InChI:

InChI=1/C18H25NO6/c1-12-7-5-6-8-19(12)16(20)11-25-18(21)13-9-14(22-2)17(24-4)15(10-13)23-3/h9-10,12H,5-8,11H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.463 kcal/mol

Physical Properties
Molecular Weight: 351.399 g/mol	logS: -3.06569	SlogP: 2.2702	Reactive groups: 0

Topological Properties
Globularity: 0.0238411	Sterimol/B1: 2.72846	Sterimol/B2: 3.35619	Sterimol/B3: 3.67581
Sterimol/B4: 7.55102	Sterimol/L: 18.0282

Surface and Volume Properties
Accessible surface: 631.658	Positive charged surface: 519.758	Negative charged surface: 111.9	Volume: 339.375
Hydrophobic surface: 538.506	Hydrophilic surface: 93.152

Pharmacophoric Properties
Hydrogen bond donors: 0	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.