MMsINC Database Search


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MMsINC code: MMs02863405

Type: Neutral
Formula: C₂₀H₃₀O₄

SMILES:

O(C(=O)c1ccccc1C(OCC(C)C)=O)CC(CCCC)CC

InChI:

InChI=1/C20H30O4/c1-5-7-10-16(6-2)14-24-20(22)18-12-9-8-11-17(18)19(21)23-13-15(3)4/h8-9,11-12,15-16H,5-7,10,13-14H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7051 kcal/mol

Physical Properties
Molecular Weight: 334.456 g/mol	logS: -5.67072	SlogP: 4.8726	Reactive groups: 0

Topological Properties
Globularity: 0.0495536	Sterimol/B1: 3.80784	Sterimol/B2: 3.97828	Sterimol/B3: 4.39951
Sterimol/B4: 8.28522	Sterimol/L: 19.4227

Surface and Volume Properties
Accessible surface: 670.222	Positive charged surface: 474.954	Negative charged surface: 195.268	Volume: 358.125
Hydrophobic surface: 542.966	Hydrophilic surface: 127.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.