MMsINC Database Search


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MMsINC code: MMs02453076

Type: Neutral
Formula: C₂₁H₂₈O₅

SMILES:

O1CCOC12CC1C(CCCC1(c1c2ccc(OC)c1)C)(C(OC)=O)C

InChI:

InChI=1/C21H28O5/c1-19-8-5-9-20(2,18(22)24-4)17(19)13-21(25-10-11-26-21)15-7-6-14(23-3)12-16(15)19/h6-7,12,17H,5,8-11,13H2,1-4H3/t17-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.886 kcal/mol

Physical Properties
Molecular Weight: 360.45 g/mol	logS: -4.81157	SlogP: 3.8471	Reactive groups: 0

Topological Properties
Globularity: 0.132308	Sterimol/B1: 2.07639	Sterimol/B2: 4.0697	Sterimol/B3: 5.77383
Sterimol/B4: 7.84898	Sterimol/L: 16.5409

Surface and Volume Properties
Accessible surface: 571.116	Positive charged surface: 454.918	Negative charged surface: 116.199	Volume: 348.75
Hydrophobic surface: 505.191	Hydrophilic surface: 65.925

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.