MMsINC Database Search


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MMsINC code: MMs00778276

Type: Neutral
Formula: C₂₁H₂₆O₆

SMILES:

O(C(C)C)c1ccccc1OCCOCCOc1ccc(cc1OC)C=O

InChI:

InChI=1/C21H26O6/c1-16(2)27-20-7-5-4-6-18(20)25-12-10-24-11-13-26-19-9-8-17(15-22)14-21(19)23-3/h4-9,14-16H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.499 kcal/mol

Physical Properties
Molecular Weight: 374.433 g/mol	logS: -4.18391	SlogP: 3.7693	Reactive groups: 1

Topological Properties
Globularity: 0.164139	Sterimol/B1: 2.48177	Sterimol/B2: 3.20583	Sterimol/B3: 6.39333
Sterimol/B4: 7.74642	Sterimol/L: 16.4358

Surface and Volume Properties
Accessible surface: 722.457	Positive charged surface: 530.191	Negative charged surface: 192.266	Volume: 371.125
Hydrophobic surface: 595.489	Hydrophilic surface: 126.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.