MMsINC Database Search


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MMsINC code: MMs01667537

Type: Neutral
Formula: C₂₀H₂₉NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)N1CC(CC(C1)C)C)=O

InChI:

InChI=1/C20H29NO6/c1-13-6-14(2)11-21(10-13)18(22)12-27-19(23)9-15-7-16(24-3)20(26-5)17(8-15)25-4/h7-8,13-14H,6,9-12H2,1-5H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.032 kcal/mol

Physical Properties
Molecular Weight: 379.453 g/mol	logS: -3.20349	SlogP: 2.30257	Reactive groups: 1

Topological Properties
Globularity: 0.0752932	Sterimol/B1: 1.969	Sterimol/B2: 5.77063	Sterimol/B3: 6.02832
Sterimol/B4: 7.00505	Sterimol/L: 18.8712

Surface and Volume Properties
Accessible surface: 688.649	Positive charged surface: 559.812	Negative charged surface: 128.837	Volume: 373.25
Hydrophobic surface: 562.91	Hydrophilic surface: 125.739

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.