MMsINC Database Search


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MMsINC code: MMs01601815

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O(C(=O)c1ccc(cc1)COC)CC(=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C21H22O4/c1-24-13-15-6-8-17(9-7-15)21(23)25-14-20(22)19-11-10-16-4-2-3-5-18(16)12-19/h6-12H,2-5,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.562 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -5.8583	SlogP: 4.01784	Reactive groups: 0

Topological Properties
Globularity: 0.0110933	Sterimol/B1: 2.51293	Sterimol/B2: 2.9827	Sterimol/B3: 3.7056
Sterimol/B4: 5.53278	Sterimol/L: 21.8141

Surface and Volume Properties
Accessible surface: 633.706	Positive charged surface: 432.169	Negative charged surface: 201.537	Volume: 336.75
Hydrophobic surface: 546.043	Hydrophilic surface: 87.663

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

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.