MMsINC Database Search


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MMsINC code: MMs01421292

Type: Neutral
Formula: C₂₀H₂₉NO₆

SMILES:

O(C)c1c(OC)c(OC)ccc1C(OC(C(=O)N(C)C1CCCCC1)C)=O

InChI:

InChI=1/C20H29NO6/c1-13(19(22)21(2)14-9-7-6-8-10-14)27-20(23)15-11-12-16(24-3)18(26-5)17(15)25-4/h11-14H,6-10H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.028 kcal/mol

Physical Properties
Molecular Weight: 379.453 g/mol	logS: -3.78268	SlogP: 3.0488	Reactive groups: 0

Topological Properties
Globularity: 0.0599555	Sterimol/B1: 2.13862	Sterimol/B2: 3.94559	Sterimol/B3: 6.29271
Sterimol/B4: 6.51265	Sterimol/L: 18.9695

Surface and Volume Properties
Accessible surface: 671.039	Positive charged surface: 535.177	Negative charged surface: 135.863	Volume: 372.375
Hydrophobic surface: 589.415	Hydrophilic surface: 81.624

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.